#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:43:58 +0300 (Sat, 06 May 2017) $
#$Revision: 196328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/55/1545536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1545536
loop_
_publ_author_name
'Hu, Xiaobo'
'Dawson, Simon J.'
'Mandal, Pradeep K.'
'de Hatten, Xavier'
'Baptiste, Benoit'
'Huc, Ivan'
_publ_section_title
;
 Optimizing side chains for crystal growth from water: a case study of
 aromatic amide foldamers
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3741
_journal_paper_doi               10.1039/C7SC00430C
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety
'C205.5 H135.5 Ca6 N32 O78, 3.5(O), 0.25(Ca O4)'
_chemical_formula_sum            'C205.5 H135.5 Ca6.25 N32 O82.5'
_chemical_formula_weight         4623.45
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-01-05 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.859(7)
_cell_length_b                   29.286(6)
_cell_length_c                   51.432(10)
_cell_measurement_reflns_used    27211
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.284
_cell_measurement_theta_min      26.284
_cell_volume                     52506(18)
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       'MXCUBE SOLEIL Proxima1'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'DECTRIS PILATUS 6M'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8856
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            313219
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.284
_diffrn_reflns_theta_max         26.284
_diffrn_reflns_theta_min         1.226
_diffrn_source                   'SOLEIL, Proxima1'
_exptl_absorpt_coefficient_mu    0.383
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             19020
_exptl_crystal_recrystallization_method 'hanging drop vapor diffusion'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00082(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   2.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2720
_refine_ls_number_reflns         27211
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      2.889
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1568
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5004
_refine_ls_wR_factor_ref         0.5118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25357
_reflns_number_total             27211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc00430c2.cif
_cod_data_source_block           h104_sq
_cod_depositor_comments
'Adding full bibliography for 1545533--1545536.cif.'
_cod_original_formula_sum        'C205.50 H135.50 Ca6.25 N32 O82.50'
_cod_database_code               1545536
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3DA-C3A
 1.398 with sigma of 0.02
 C7-O3DA
 1.45 with sigma of 0.02
 C9D-C10D
 1.54 with sigma of 0.02
 C64C-C25D
 1.54 with sigma of 0.02
 C22H-C21H
 1.54 with sigma of 0.02
 C9H-C10H
 1.54 with sigma of 0.02
 C14H-C13H
 1.54 with sigma of 0.02
 O7D-C6D
 1.24 with sigma of 0.03
 O12D-C10D
 1.24 with sigma of 0.03
 C64G-C25H
 1.54 with sigma of 0.02
 C30H-C29H
 1.54 with sigma of 0.02
 C5H-C14G
 1.54 with sigma of 0.02
 C2H-C1H
 1.54 with sigma of 0.02
 C18H-C17H
 1.54 with sigma of 0.02
 O28D-C26D
 1.43 with sigma of 0.02
3. Rigid bond restraints
 O23H, O24H, C21H, C22H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2E, O5E, O8E, N1F, C1F, C3E, C4E, C6E, C7E, C9E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N77G, C71G, C72G, C73G, C74G, C75G, C76G, C78G, C79G, C80G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27H, O28H, C25H, C26H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N57G, C51G, C52G, C53G, C54G, C55G, C56G, C58G, C59G, C60G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8F, N8F, C8F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N47G, C41G, C42G, C43G, C44G, C45G, C46G, C48G, C49G, C50G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N37G, C31G, C32G, C33G, C34G, C35G, C36G, C38G, C39G, C40G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5B, C5B, C38C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2E, O5E, O8E, N1F, C1E, C1F, C3E, C4E, C6E, C7E, C9E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5A, O8A, N1B, C1B, C3A, C4A, C6A, C7A, C9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29D, C74C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11D, O12D, C9D, C10D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C34C \\sim C13D \\sim C14D \\sim O16D \\sim O15D: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O28D) \\sim Ueq, Uanis(O27D) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O5A, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Ca00(0.5) Ca0A(0.5) O38W(0.5) O1TZ(0.5) O39W(0.5) O92W(0.5)
 H60G(0.5) Ca16(0.25) O71W(0.25) O2(0.25) O0AA(0.25) C3(0.5) O4(0.25) O7(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1D(H1DA,H1DB), C1H(H1HA,H1HB), C3A(H3AA,H3AB), C3E(H3EA,H3EB), C4A(H4AA,
 H4AB), C4E(H4EA,H4EB), C5D(H5DA,H5DB), C5H(H5HA,H5HB), C6A(H6AA,H6AB),
 C6E(H6EA,H6EB), C7A(H7AA,H7AB), C7E(H7EA,H7EB), C9A(H9AA,H9AB), C9D(H9DA,H9DB),
  C9E(H9EA,H9EB), C9H(H9HA,H9HB), C13D(H13A,H13B), C13H(H13D,H13E), C17D(H17A,
 H17B), C17H(H17C,H17D), C21D(H21A,H21B), C21H(H21C,H21D), C25D(H25A,H25B),
 C25H(H25C,H25D), C29H(H29A,H29B)
7.b Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N1F(H1F), N2B(H2B), N2F(H2F), N3B(H3B), N3F(H3F), N4B(H4B),
 N4F(H4F), N5B(H5B), N5F(H5F), N6B(H6B), N6F(H6F), N7B(H7B), N7F(H7F), N8B(H8B),
  N8F(H8F), C2C(H2C), C3C(H3C), C9C(H9C), C10C(H10C), C2G(H2G), C3G(H3G),
 C9G(H9G), C10G(H10G), C12C(H12C), C13C(H13C), C19C(H19C), C20C(H20C),
 C12G(H12G), C13G(H13G), C19G(H19G), C20G(H20G), C22C(H22C), C23C(H23C),
 C29C(H29C), C30C(H30C), C22G(H22G), C23G(H23G), C29G(H29G), C30G(H30G),
 C32C(H32C), C33C(H33C), C39C(H39C), C40C(H40C), C32G(H32G), C33G(H33G),
 C39G(H39G), C40G(H40G), C42C(H42C), C43C(H43C), C49C(H49C), C50C(H50C),
 C42G(H42G), C43G(H43G), C49G(H49G), C50G(H50G), C52C(H52C), C53C(H53C),
 C59C(H59C), C60C(H60C), C52G(H52G), C53G(H53G), C59G(H59G), C60G(H60G),
 C62C(H62C), C63C(H63C), C69C(H69C), C70C(H70C), C62G(H62G), C63G(H63G),
 C69G(H69G), C70G(H70G), C72C(H72C), C73C(H73C), C79C(H79C), C80C(H80C),
 C72G(H72G), C73G(H73G), C79G(H79G), C80G(H80G)
7.c Naphthalene refined as free rotating group:
 C1C(C2C,C3C,C4C,C5C,C6C,N7C,C8C,C9C,C10C), C1G(C2G,C3G,C4G,C5G,C6G,N7G,C8G,
 C9G,C10G), C11C(C12C,C13C,C14C,C15C,C16C,N17C,C18C,C19C,C20C), C21C(C22C,C23C,
 C24C,C25C,C26C,N27C,C28C,C29C,C30C), C21G(C22G,C23G,C24G,C25G,C26G,N27G,C28G,
 C29G,C30G), C31C(C32C,C33C,C34C,C35C,C36C,N37C,C38C,C39C,C40C), C41C(C42C,C43C,
 C44C,C45C,C46C,N47C,C48C,C49C,C50C), C51C(C52C,C53C,C54C,C55C,C56C,N57C,C58C,
 C59C,C60C), C61C(C62C,C63C,C64C,C65C,C66C,N67C,C68C,C69C,C70C), C71C(C72C,C73C,
 C74C,C75C,C76C,N77C,C78C,C79C,C80C)
7.d Idealised Me refined as rotating group:
 C1E(H1EA,H1EB,H1EC), C7(H7A,H7C,H7D)
;
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca00 Ca 0.53540(9) 0.97053(10) 0.52462(6) 0.0644(8) Uani 0.5 1 d . . P . .
Ca0A Ca 0.2948(3) 0.77414(19) 0.33722(17) 0.194(4) Uani 0.5 1 d . . P . .
Ca01 Ca 0.02178(4) 0.47415(5) 0.22164(3) 0.0586(5) Uani 1 1 d . . . . .
Ca1A Ca 0.16411(12) 0.73157(8) 0.63234(5) 0.1692(17) Uani 1 1 d . . . . .
Ca02 Ca 0.10324(4) 1.10493(5) 0.38385(3) 0.0684(5) Uani 1 1 d . . . . .
Ca03 Ca 0.04392(4) 0.39511(6) 0.28306(3) 0.0689(5) Uani 1 1 d . . . . .
O3 O 0.5402(9) 0.3091(10) 0.3722(6) 0.347(12) Uiso 1 1 d . . . . .
Ca04 Ca 0.23227(6) 0.70604(5) 0.40216(4) 0.0829(6) Uani 1 1 d . . . . .
O00U O -0.03124(14) 0.42425(18) 0.21786(10) 0.0715(14) Uani 1 1 d . . . . .
O1B O 0.1882(3) 0.8063(2) 0.62337(13) 0.113(3) Uani 1 1 d . . . . .
O1F O 0.1902(2) 0.4107(3) 0.15199(14) 0.110(2) Uani 1 1 d . . . . .
O2B O 0.24854(16) 1.07135(17) 0.58812(10) 0.0689(13) Uani 1 1 d . . . . .
O2BA O 0.09258(16) 0.51460(19) 0.28493(12) 0.0837(16) Uani 1 1 d . . . . .
O2E O 0.4242(3) 0.3734(3) 0.1059(2) 0.162(4) Uani 1 1 d . U . . .
O2F O 0.31781(16) 0.64047(19) 0.18957(10) 0.0705(13) Uani 1 1 d . . . . .
O3B O 0.3047(3) 0.8067(2) 0.55365(11) 0.112(2) Uani 1 1 d . . . . .
O3D O 0.0259(2) 0.9645(3) 0.64135(14) 0.119(2) Uani 1 1 d . . . . .
O3DA O 0.4550(5) 0.9073(8) 0.6404(4) 0.296(12) Uani 1 1 d D . . . .
O3F O 0.31226(12) 0.36253(16) 0.20844(8) 0.0532(11) Uani 1 1 d . . . . .
O3H O 0.0989(2) 0.6071(2) 0.22131(14) 0.0987(19) Uani 1 1 d . . . . .
O4B O 0.13850(18) 1.00474(19) 0.53491(10) 0.0781(15) Uani 1 1 d . . . . .
O4D O 0.0534(3) 1.0288(4) 0.63363(15) 0.126(3) Uani 1 1 d . . . . .
O4F O 0.21541(13) 0.60880(16) 0.24801(9) 0.0585(12) Uani 1 1 d . . . . .
O4H O 0.1048(5) 0.6775(3) 0.2029(3) 0.232(8) Uani 1 1 d . . . . .
O5A O 0.3777(2) 0.8927(3) 0.62365(14) 0.115(2) Uani 1 1 d . U . . .
O5AA O 0.1514(2) 0.6624(2) 0.65986(14) 0.108(2) Uani 1 1 d . . . . .
O5B O 0.35707(19) 0.92874(18) 0.49052(11) 0.0759(14) Uani 1 1 d . . . . .
O5E O 0.3722(2) 0.4199(3) 0.13742(13) 0.110(2) Uani 1 1 d . U . . .
O5F O 0.39311(12) 0.43068(16) 0.27375(9) 0.0554(11) Uani 1 1 d . . . . .
O6B O 0.12942(18) 0.85425(17) 0.48390(10) 0.0723(14) Uani 1 1 d . . . . .
O6F O 0.16315(13) 0.48155(15) 0.29525(8) 0.0548(11) Uani 1 1 d . . . . .
O7B O 0.28442(13) 1.05389(15) 0.44147(8) 0.0541(11) Uani 1 1 d . . . . .
O7D O 0.4249(3) 1.0449(3) 0.51519(17) 0.130(3) Uani 1 1 d D . . . .
O7F O 0.37558(12) 0.58030(14) 0.34190(8) 0.0494(10) Uani 1 1 d . . . . .
O7H O 0.50794(14) 0.4597(2) 0.23192(9) 0.0704(14) Uani 1 1 d . . . . .
O8A O 0.2777(2) 0.86408(19) 0.62165(11) 0.0873(16) Uani 1 1 d . U . . .
O8B O 0.22957(17) 0.78258(17) 0.41372(9) 0.0725(14) Uani 1 1 d . . . . .
O8D O 0.4747(3) 1.0053(6) 0.5227(2) 0.201(6) Uani 1 1 d . . . . .
O8E O 0.29085(16) 0.42964(16) 0.15624(10) 0.0708(13) Uani 1 1 d . U . . .
O8F O 0.23927(12) 0.35562(14) 0.35185(8) 0.0495(10) Uani 1 1 d . U . . .
O8H O 0.48383(14) 0.5224(2) 0.24840(11) 0.0789(15) Uani 1 1 d . . . . .
O9B O 0.13960(13) 1.03892(15) 0.39380(8) 0.0552(11) Uani 1 1 d . . . . .
O9F O 0.23662(15) 0.63187(15) 0.39091(10) 0.0654(13) Uani 1 1 d . . . . .
O10 O 0.4444(4) 0.6794(10) 0.3014(4) 0.318(14) Uani 1 1 d . . . . .
O10B O 0.19463(12) 0.99891(12) 0.39474(7) 0.0425(10) Uani 1 1 d . . . . .
O10F O 0.27876(14) 0.57729(13) 0.38663(8) 0.0459(11) Uani 1 1 d . . . . .
O11D O 0.1150(4) 0.7625(4) 0.6039(3) 0.203(5) Uani 1 1 d . U . . .
O11H O 0.10597(12) 0.37803(17) 0.25949(10) 0.0675(13) Uani 1 1 d . . . . .
O12D O 0.0607(5) 0.7796(5) 0.5846(3) 0.223(6) Uani 1 1 d D U . . .
O12H O 0.06418(15) 0.41902(18) 0.23914(10) 0.0714(14) Uani 1 1 d . . . . .
O15D O 0.3151(3) 1.1506(2) 0.55569(14) 0.107(2) Uani 1 1 d . U . . .
O16 O 0.1204(5) 0.7648(5) 0.6611(3) 0.218(5) Uiso 1 1 d . . . . .
O16D O 0.3544(3) 1.1635(3) 0.5238(2) 0.137(3) Uani 1 1 d . U . . .
O16H O 0.3913(4) 0.6948(4) 0.3131(3) 0.170(5) Uani 1 1 d . . . . .
O18W O 0.3613(2) 0.7791(2) 0.30639(16) 0.120(2) Uani 1 1 d . . . . .
O19D O 0.3302(3) 0.6897(2) 0.43897(17) 0.126(3) Uani 1 1 d . . . . .
O19H O 0.2107(2) 0.26763(17) 0.23647(14) 0.0940(19) Uani 1 1 d . . . . .
O19W O 0.2907(2) 0.71978(18) 0.37942(11) 0.0889(17) Uani 1 1 d . . . . .
O20D O 0.2662(2) 0.6936(2) 0.43877(13) 0.0943(18) Uani 1 1 d . . . . .
O20H O 0.2693(3) 0.2520(2) 0.22608(17) 0.119(3) Uani 1 1 d . . . . .
O23D O 0.0358(3) 1.0698(6) 0.43480(19) 0.209(7) Uani 1 1 d . . . . .
O23H O 0.1417(3) 0.7097(5) 0.3453(3) 0.225(7) Uani 1 1 d . U . . .
O23W O -0.00551(16) 0.3858(2) 0.31467(12) 0.0907(17) Uani 1 1 d . . . . .
O24D O 0.0893(2) 1.1001(3) 0.42785(15) 0.117(3) Uani 1 1 d . . . . .
O24H O 0.1962(3) 0.7191(2) 0.36578(16) 0.143(3) Uani 1 1 d . U . . .
O24W O 0.0768(2) 0.3444(3) 0.31237(16) 0.127(3) Uani 1 1 d . . . . .
O27D O 0.4363(4) 0.8677(6) 0.4481(3) 0.272(11) Uani 1 1 d . U . . .
O27H O 0.4587(4) 0.3475(3) 0.3083(2) 0.178(5) Uani 1 1 d . U . . .
O28D O 0.4404(4) 0.8212(5) 0.4155(3) 0.208(6) Uani 1 1 d D U . . .
O28H O 0.4405(6) 0.2922(4) 0.3319(3) 0.266(10) Uani 1 1 d . U . . .
O28W O 0.04090(14) 0.43935(19) 0.18210(10) 0.0734(14) Uani 1 1 d . . . . .
O29W O 0.00109(18) 0.52792(19) 0.19103(11) 0.0870(17) Uani 1 1 d . . . . .
O30W O 0.06892(14) 0.52649(19) 0.23422(12) 0.0821(16) Uani 1 1 d . . . . .
O31H O 0.02970(18) 0.4358(3) 0.35192(12) 0.100(2) Uani 1 1 d . . . . .
O32H O 0.06076(15) 0.4488(2) 0.31494(12) 0.0888(17) Uani 1 1 d . . . . .
O34W O 0.1726(2) 0.6926(2) 0.4233(3) 0.155(4) Uani 1 1 d . . . . .
O36W O 0.0803(6) 1.1799(7) 0.3985(3) 0.288(12) Uani 1 1 d . . . . .
O37W O 0.16367(15) 1.13999(15) 0.39397(10) 0.0674(13) Uani 1 1 d . . . . .
O38W O 0.0952(5) 1.1734(4) 0.3647(4) 0.134(6) Uani 0.5 1 d . . P A -1
O1TZ O 0.3795(5) 0.7566(9) 0.3698(4) 0.171(8) Uani 0.5 1 d . . P B -1
O39W O 0.0635(5) 1.1415(10) 0.3521(5) 0.207(14) Uani 0.5 1 d . . P A .
O40W O 0.04472(19) 1.0616(3) 0.38475(14) 0.122(3) Uani 1 1 d . . . . .
O59W O 0.1503(3) 0.6680(3) 0.60265(14) 0.156(4) Uani 1 1 d . . . . .
O60W O 0.2272(3) 0.7099(2) 0.61898(15) 0.144(4) Uani 1 1 d . . . . .
O84W O 0.5035(7) 0.9197(6) 0.5105(3) 0.283(11) Uani 1 1 d . . . . .
O85W O 0.5310(3) 0.9643(6) 0.5726(3) 0.215(6) Uani 1 1 d . . . . .
O86W O 0.5821(4) 0.9093(10) 0.5343(5) 0.38(2) Uani 1 1 d . . . . .
O87W O 0.5683(3) 1.0509(7) 0.5231(2) 0.235(8) Uani 1 1 d . . . . .
O92W O 0.2180(4) 0.7309(5) 0.6708(3) 0.108(4) Uiso 0.5 1 d . . P C .
N1B N 0.2049(3) 0.8789(2) 0.61262(14) 0.085(2) Uani 1 1 d . U . . .
H1B H 0.224267 0.896838 0.610626 0.102 Uiso 1 1 calc R . . . .
N1F N 0.22421(17) 0.4732(2) 0.16410(11) 0.0625(15) Uani 1 1 d . U . . .
H1F H 0.247319 0.482639 0.166383 0.075 Uiso 1 1 calc R . . . .
N2B N 0.26751(19) 0.9989(2) 0.57803(10) 0.0627(16) Uani 1 1 d . . . . .
H2B H 0.259319 0.971255 0.577057 0.075 Uiso 1 1 calc R . . . .
N2F N 0.31948(17) 0.56319(18) 0.19596(10) 0.0520(14) Uani 1 1 d . . . . .
H2F H 0.304868 0.539684 0.197490 0.062 Uiso 1 1 calc R . . . .
N3B N 0.2557(3) 0.8575(2) 0.55011(11) 0.0734(19) Uani 1 1 d . . . . .
H3B H 0.252046 0.886365 0.548201 0.088 Uiso 1 1 calc R . . . .
N3F N 0.28107(13) 0.42695(17) 0.22217(9) 0.0395(12) Uani 1 1 d . . . . .
H3F H 0.285771 0.453788 0.228161 0.047 Uiso 1 1 calc R . . . .
N4B N 0.20159(17) 0.98721(17) 0.52578(10) 0.0502(13) Uani 1 1 d . . . . .
H4B H 0.216607 0.964099 0.524100 0.060 Uiso 1 1 calc R . . . .
N4F N 0.26823(15) 0.56447(17) 0.25324(9) 0.0454(13) Uani 1 1 d . . . . .
H4F H 0.274619 0.536136 0.253985 0.054 Uiso 1 1 calc R . . . .
N5B N 0.29573(18) 0.9044(2) 0.49086(10) 0.0602(15) Uani 1 1 d . U . . .
H5B H 0.272547 0.914010 0.492566 0.072 Uiso 1 1 calc R . . . .
N5F N 0.32900(14) 0.43998(16) 0.27970(9) 0.0378(12) Uani 1 1 d . . . . .
H5F H 0.312480 0.461346 0.282184 0.045 Uiso 1 1 calc R . . . .
N6B N 0.17043(18) 0.91307(18) 0.47482(10) 0.0561(14) Uani 1 1 d . . . . .
H6B H 0.194334 0.919116 0.472548 0.067 Uiso 1 1 calc R . . . .
N6F N 0.22183(13) 0.51118(16) 0.30454(9) 0.0394(12) Uani 1 1 d . . . . .
H6F H 0.245411 0.503295 0.306556 0.047 Uiso 1 1 calc R . . . .
N7B N 0.27172(15) 0.97718(17) 0.43716(9) 0.0437(12) Uani 1 1 d . . . . .
H7B H 0.253285 0.957729 0.438100 0.052 Uiso 1 1 calc R . . . .
N7F N 0.34235(13) 0.51466(16) 0.33361(9) 0.0392(12) Uani 1 1 d . . . . .
H7F H 0.319800 0.505365 0.329374 0.047 Uiso 1 1 calc R . . . .
N8B N 0.20227(17) 0.85346(17) 0.41710(9) 0.0502(14) Uani 1 1 d . . . . .
H8B H 0.208088 0.881985 0.417586 0.060 Uiso 1 1 calc R . . . .
N8F N 0.24043(14) 0.43279(15) 0.35857(9) 0.0388(12) Uani 1 1 d . U . . .
H8F H 0.255802 0.454766 0.362366 0.047 Uiso 1 1 calc R . . . .
N17G N 0.33820(14) 0.47783(19) 0.20744(9) 0.0449(13) Uani 1 1 d . . . . .
N37G N 0.33367(13) 0.52746(16) 0.26700(8) 0.0387(11) Uani 1 1 d . U . . .
N47G N 0.25517(14) 0.43331(15) 0.28973(8) 0.0362(11) Uani 1 1 d . U . . .
N57G N 0.28010(14) 0.56165(15) 0.32135(8) 0.0372(11) Uani 1 1 d . U . . .
N67G N 0.31512(13) 0.43323(15) 0.34539(8) 0.0334(11) Uani 1 1 d . . . . .
N77G N 0.22114(13) 0.51745(15) 0.37188(8) 0.0361(11) Uani 1 1 d . U . . .
C1B C 0.2126(4) 0.8348(3) 0.62001(16) 0.091(3) Uani 1 1 d . U . . .
C1C C 0.16707(15) 0.89821(10) 0.60785(9) 0.086(3) Uani 1 1 d . . . . .
C2C C 0.13199(18) 0.87666(14) 0.61167(10) 0.115(4) Uani 1 1 d G . . . .
H2C H 0.131160 0.845488 0.615089 0.138 Uiso 1 1 calc R . . . .
C3C C 0.09817(15) 0.9017(2) 0.61039(10) 0.111(4) Uani 1 1 d G . . . .
H3C H 0.074700 0.887261 0.612944 0.133 Uiso 1 1 calc R . . . .
C4C C 0.09941(10) 0.9483(2) 0.60528(9) 0.090(3) Uani 1 1 d G . . . .
C5C C 0.13449(10) 0.96982(14) 0.60146(6) 0.087(3) Uani 1 1 d G . . . .
C6C C 0.16832(11) 0.94480(10) 0.60274(5) 0.067(2) Uani 1 1 d G . . . .
N7C N 0.20339(10) 0.96635(12) 0.59892(7) 0.0701(17) Uani 1 1 d G . . . .
C8C C 0.20464(12) 1.01293(12) 0.59381(8) 0.062(2) Uani 1 1 d G . . . .
C9C C 0.17081(14) 1.03796(10) 0.59253(8) 0.066(2) Uani 1 1 d G . . . .
H9C H 0.171649 1.069130 0.589108 0.080 Uiso 1 1 calc R . . . .
C10C C 0.13574(12) 1.01641(14) 0.59635(8) 0.086(3) Uani 1 1 d G . . . .
H10C H 0.113106 1.033154 0.595488 0.103 Uiso 1 1 calc R . . . .
C1D C 0.0586(3) 0.9715(5) 0.60093(19) 0.129(5) Uani 1 1 d . . . . .
H1DA H 0.060696 0.996419 0.588561 0.154 Uiso 1 1 calc R . . . .
H1DB H 0.040449 0.949382 0.594220 0.154 Uiso 1 1 calc R . . . .
C1E C 0.4501(6) 0.3321(7) 0.0978(7) 0.31(2) Uani 1 1 d . U . . .
H1EA H 0.475160 0.335746 0.105190 0.464 Uiso 1 1 calc GR . . . .
H1EB H 0.452074 0.331068 0.079168 0.464 Uiso 1 1 calc GR . . . .
H1EC H 0.438853 0.304230 0.103972 0.464 Uiso 1 1 calc GR . . . .
C1F C 0.2212(3) 0.4292(3) 0.15634(14) 0.075(2) Uani 1 1 d . U . . .
C1G C 0.19465(11) 0.50704(12) 0.16922(7) 0.066(2) Uani 1 1 d . . . . .
C2G C 0.15563(12) 0.50003(16) 0.16537(8) 0.087(3) Uani 1 1 d G . . . .
H2G H 0.146562 0.471075 0.161201 0.105 Uiso 1 1 calc R . . . .
C3G C 0.13014(9) 0.5363(2) 0.16776(9) 0.080(2) Uani 1 1 d G . . . .
H3G H 0.104033 0.531606 0.165187 0.096 Uiso 1 1 calc R . . . .
C4G C 0.14369(8) 0.57957(17) 0.17399(9) 0.092(3) Uani 1 1 d G . . . .
C5G C 0.18272(8) 0.58658(13) 0.17784(6) 0.070(2) Uani 1 1 d G . . . .
C6G C 0.20820(8) 0.55032(11) 0.17545(5) 0.068(2) Uani 1 1 d G . . . .
N7G N 0.24723(8) 0.55733(13) 0.17930(7) 0.0629(17) Uani 1 1 d G . . . .
C8G C 0.26077(9) 0.60060(14) 0.18553(7) 0.066(2) Uani 1 1 d G . . . .
C9G C 0.23529(13) 0.63687(12) 0.18792(8) 0.083(3) Uani 1 1 d G . . . .
H9G H 0.244357 0.665824 0.192091 0.100 Uiso 1 1 calc R . . . .
C10G C 0.19627(12) 0.62986(12) 0.18407(9) 0.082(3) Uani 1 1 d G . . . .
H10G H 0.179218 0.654126 0.185672 0.099 Uiso 1 1 calc R . . . .
C1H C 0.1124(3) 0.6177(4) 0.1744(2) 0.106(3) Uani 1 1 d D . . . .
H1HA H 0.121221 0.643365 0.164115 0.127 Uiso 1 1 calc R . . . .
H1HB H 0.089176 0.606043 0.166471 0.127 Uiso 1 1 calc R . . . .
C2B C 0.2410(2) 1.0292(3) 0.58657(14) 0.067(2) Uani 1 1 d . . . . .
C2D C 0.0450(3) 0.9898(5) 0.6279(2) 0.093(3) Uani 1 1 d . . . . .
C2F C 0.3007(2) 0.6040(3) 0.19064(13) 0.066(2) Uani 1 1 d . . . . .
C2H C 0.1033(3) 0.6341(5) 0.2017(3) 0.126(5) Uani 1 1 d D . . . .
C3A C 0.4430(5) 0.9268(7) 0.6176(4) 0.173(6) Uani 1 1 d D U . . .
H3AA H 0.444824 0.906043 0.602960 0.208 Uiso 1 1 calc R . . . .
H3AB H 0.456507 0.954952 0.613731 0.208 Uiso 1 1 calc R . . . .
C3B C 0.2923(4) 0.8458(3) 0.55236(13) 0.085(3) Uani 1 1 d . . . . .
C3E C 0.4375(4) 0.3937(4) 0.1276(3) 0.145(5) Uani 1 1 d . U . . .
H3EA H 0.463542 0.404404 0.124805 0.173 Uiso 1 1 calc R . . . .
H3EB H 0.437779 0.372072 0.141897 0.173 Uiso 1 1 calc R . . . .
C3F C 0.31181(17) 0.4044(2) 0.21359(11) 0.0404(15) Uani 1 1 d . . . . .
C4A C 0.3992(4) 0.9357(5) 0.6263(3) 0.139(4) Uani 1 1 d . U . . .
H4AA H 0.398446 0.946011 0.644254 0.167 Uiso 1 1 calc R . . . .
H4AB H 0.387787 0.959100 0.615483 0.167 Uiso 1 1 calc R . . . .
C4B C 0.1646(3) 0.9771(3) 0.53290(14) 0.069(2) Uani 1 1 d . . . . .
C4E C 0.4120(3) 0.4328(4) 0.1339(2) 0.101(3) Uani 1 1 d . U . . .
H4EA H 0.421145 0.447236 0.149702 0.121 Uiso 1 1 calc R . . . .
H4EB H 0.413653 0.455062 0.120004 0.121 Uiso 1 1 calc R . . . .
C4F C 0.23136(17) 0.5715(2) 0.24744(11) 0.0381(14) Uani 1 1 d . . . . .
C5B C 0.3236(3) 0.9372(2) 0.49335(12) 0.0580(17) Uani 1 1 d . U . . .
C5D C 0.4299(3) 1.0066(5) 0.55704(19) 0.115(4) Uani 1 1 d . . . . .
H5DA H 0.439245 1.029703 0.568984 0.138 Uiso 1 1 calc R . . . .
H5DB H 0.441745 0.977815 0.561844 0.138 Uiso 1 1 calc R . . . .
C5F C 0.3650(2) 0.4547(2) 0.27550(11) 0.0432(15) Uani 1 1 d . . . . .
C5H C 0.4784(2) 0.5118(4) 0.20218(16) 0.082(2) Uani 1 1 d D . . . .
H5HA H 0.493977 0.537425 0.196624 0.098 Uiso 1 1 calc R . . . .
H5HB H 0.482643 0.486864 0.190105 0.098 Uiso 1 1 calc R . . . .
C6A C 0.3378(3) 0.8992(3) 0.62553(15) 0.082(2) Uani 1 1 d . U . . .
H6AA H 0.329615 0.920019 0.611961 0.099 Uiso 1 1 calc R . . . .
H6AB H 0.331926 0.913211 0.642147 0.099 Uiso 1 1 calc R . . . .
C6B C 0.1626(3) 0.8691(3) 0.48009(13) 0.063(2) Uani 1 1 d . . . . .
C6D C 0.4428(4) 1.0192(6) 0.5293(3) 0.132(5) Uani 1 1 d D . . . .
C6E C 0.3469(3) 0.4601(5) 0.13780(19) 0.111(3) Uani 1 1 d . U . . .
H6EA H 0.350504 0.475687 0.154251 0.133 Uiso 1 1 calc R . . . .
H6EB H 0.355181 0.480740 0.124174 0.133 Uiso 1 1 calc R . . . .
C6F C 0.19811(18) 0.4773(2) 0.29731(10) 0.0395(15) Uani 1 1 d . . . . .
C6H C 0.49071(19) 0.4971(3) 0.22916(15) 0.064(2) Uani 1 1 d . . . . .
C7 C 0.4955(8) 0.9146(14) 0.6469(8) 0.340(19) Uiso 1 1 d D . . . .
H7A H 0.510399 0.889187 0.640712 0.509 Uiso 1 1 calc GR . . . .
H7C H 0.498302 0.917154 0.665375 0.509 Uiso 1 1 calc GR . . . .
H7D H 0.504359 0.942117 0.638726 0.509 Uiso 1 1 calc GR . . . .
C7A C 0.3166(3) 0.8576(3) 0.62324(16) 0.088(2) Uani 1 1 d . U . . .
H7AA H 0.325192 0.841441 0.607829 0.106 Uiso 1 1 calc R . . . .
H7AB H 0.322144 0.838470 0.638174 0.106 Uiso 1 1 calc R . . . .
C7B C 0.26244(19) 1.0203(2) 0.44312(11) 0.0451(16) Uani 1 1 d . . . . .
C7E C 0.3058(3) 0.4516(4) 0.13440(19) 0.102(3) Uani 1 1 d . U . . .
H7EA H 0.292569 0.480399 0.131777 0.123 Uiso 1 1 calc R . . . .
H7EB H 0.301744 0.432820 0.119127 0.123 Uiso 1 1 calc R . . . .
C7F C 0.34688(19) 0.5613(2) 0.33488(11) 0.0416(15) Uani 1 1 d . . . . .
C8B C 0.2335(2) 0.8240(2) 0.41572(11) 0.0560(19) Uani 1 1 d . . . . .
C8F C 0.25762(19) 0.39118(19) 0.35337(11) 0.0413(15) Uani 1 1 d . U . . .
C9A C 0.2550(4) 0.8244(3) 0.62227(18) 0.099(3) Uani 1 1 d . U . . .
H9AA H 0.259681 0.808334 0.638441 0.118 Uiso 1 1 calc R . . . .
H9AB H 0.262547 0.804533 0.608094 0.118 Uiso 1 1 calc R . . . .
C9B C 0.15695(19) 1.0031(2) 0.39761(11) 0.0444(16) Uani 1 1 d . . . . .
C9D C 0.1104(4) 0.7622(4) 0.5558(3) 0.141(5) Uani 1 1 d D U . . .
H9DA H 0.092309 0.774079 0.543210 0.170 Uiso 1 1 calc R . . . .
H9DB H 0.114710 0.730089 0.552140 0.170 Uiso 1 1 calc R . . . .
C9E C 0.2579(3) 0.4019(3) 0.15356(14) 0.077(2) Uani 1 1 d . U . . .
H9EA H 0.258465 0.378124 0.166683 0.092 Uiso 1 1 calc R . . . .
H9EB H 0.258325 0.387300 0.136634 0.092 Uiso 1 1 calc R . . . .
C9F C 0.2449(2) 0.5921(2) 0.38596(11) 0.0413(15) Uani 1 1 d . . . . .
C9H C 0.11910(19) 0.3959(3) 0.21475(13) 0.0613(19) Uani 1 1 d D . . . .
H9HA H 0.109399 0.418248 0.202489 0.074 Uiso 1 1 calc R . . . .
H9HB H 0.115830 0.365923 0.207022 0.074 Uiso 1 1 calc R . . . .
C10D C 0.0948(7) 0.7680(5) 0.5832(4) 0.180(6) Uani 1 1 d D U . . .
C10H C 0.09527(18) 0.3984(2) 0.23954(13) 0.0480(16) Uani 1 1 d D . . . .
C11C C 0.30663(10) 1.00458(11) 0.57035(7) 0.0590(18) Uani 1 1 d . . . . .
C12C C 0.32834(13) 1.04424(10) 0.57229(8) 0.068(2) Uani 1 1 d G . . . .
H12C H 0.316655 1.071603 0.576924 0.082 Uiso 1 1 calc R . . . .
C13C C 0.36752(13) 1.04300(13) 0.56731(9) 0.084(2) Uani 1 1 d G . . . .
H13C H 0.382045 1.069539 0.568611 0.101 Uiso 1 1 calc R . . . .
C14C C 0.38498(10) 1.00210(15) 0.56038(8) 0.081(2) Uani 1 1 d G . . . .
C15C C 0.36327(9) 0.96244(12) 0.55844(6) 0.076(2) Uani 1 1 d G . . . .
C16C C 0.32409(9) 0.96368(10) 0.56342(5) 0.0597(18) Uani 1 1 d G . . . .
N17C N 0.30237(11) 0.92402(11) 0.56148(7) 0.0669(17) Uani 1 1 d G . . . .
C18C C 0.31984(16) 0.88312(10) 0.55455(7) 0.085(3) Uani 1 1 d G . . . .
C19C C 0.35902(16) 0.88188(12) 0.54957(8) 0.098(3) Uani 1 1 d G . . . .
H19C H 0.370700 0.854517 0.544939 0.118 Uiso 1 1 calc R . . . .
C20C C 0.38073(12) 0.92154(15) 0.55152(8) 0.091(3) Uani 1 1 d G . . . .
H20C H 0.406943 0.920713 0.548183 0.109 Uiso 1 1 calc R . . . .
C11G C 0.35882(19) 0.5547(2) 0.19921(11) 0.0511(17) Uani 1 1 d . . . . .
C12G C 0.3871(2) 0.5857(3) 0.19699(13) 0.069(2) Uani 1 1 d . . . . .
H12G H 0.381569 0.616435 0.194367 0.083 Uiso 1 1 calc R . . . .
C13D C 0.2869(3) 1.1534(3) 0.5146(3) 0.114(4) Uani 1 1 d . U . . .
H13A H 0.295797 1.156471 0.496836 0.136 Uiso 1 1 calc R . . . .
H13B H 0.270653 1.179484 0.518403 0.136 Uiso 1 1 calc R . . . .
C13G C 0.4257(2) 0.5703(3) 0.19875(14) 0.075(3) Uani 1 1 d . . . . .
H13G H 0.444964 0.592256 0.198038 0.090 Uiso 1 1 calc R . . . .
C13H C 0.3994(3) 0.6783(3) 0.2699(2) 0.102(3) Uani 1 1 d D . . . .
H13D H 0.392641 0.708669 0.263913 0.123 Uiso 1 1 calc R . . . .
H13E H 0.419596 0.667112 0.258663 0.123 Uiso 1 1 calc R . . . .
C14D C 0.3220(5) 1.1547(3) 0.5330(4) 0.127(4) Uani 1 1 d . U . . .
C14G C 0.4367(2) 0.5253(3) 0.20143(13) 0.0614(19) Uani 1 1 d D . . . .
C14H C 0.4155(5) 0.6828(6) 0.2965(3) 0.138(6) Uani 1 1 d D . . . .
C15G C 0.40712(19) 0.4934(2) 0.20459(11) 0.0522(17) Uani 1 1 d . . . . .
C16G C 0.36772(18) 0.5071(2) 0.20439(11) 0.0463(16) Uani 1 1 d . . . . .
C17D C 0.2996(4) 0.7095(3) 0.47809(17) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.323637 0.698818 0.485408 0.116 Uiso 1 1 calc R . . . .
H17B H 0.278815 0.694925 0.487448 0.116 Uiso 1 1 calc R . . . .
C17H C 0.2552(3) 0.2646(2) 0.27116(16) 0.081(2) Uani 1 1 d D . . . .
H17C H 0.272496 0.239547 0.275109 0.097 Uiso 1 1 calc R . . . .
H17D H 0.232873 0.261753 0.282294 0.097 Uiso 1 1 calc R . . . .
C18D C 0.2976(4) 0.6965(2) 0.44967(19) 0.089(3) Uani 1 1 d . . . . .
C18G C 0.34580(16) 0.4346(2) 0.21068(11) 0.0383(14) Uani 1 1 d . . . . .
C18H C 0.2427(3) 0.2617(2) 0.24230(19) 0.080(3) Uani 1 1 d D . . . .
C19G C 0.38428(18) 0.4167(2) 0.21030(12) 0.0511(16) Uani 1 1 d . . . . .
H19G H 0.388553 0.385429 0.211672 0.061 Uiso 1 1 calc R . . . .
C20G C 0.41376(19) 0.4455(3) 0.20794(12) 0.0554(17) Uani 1 1 d . . . . .
H20G H 0.438748 0.434413 0.208483 0.066 Uiso 1 1 calc R . . . .
C21C C 0.22113(14) 0.83115(13) 0.55027(8) 0.087(3) Uani 1 1 d . . . . .
C22C C 0.21860(19) 0.78465(12) 0.55539(9) 0.104(4) Uani 1 1 d G . . . .
H22C H 0.240817 0.767429 0.557435 0.125 Uiso 1 1 calc R . . . .
C23C C 0.1829(2) 0.76388(10) 0.55747(10) 0.159(7) Uani 1 1 d G . . . .
H23C H 0.181191 0.732769 0.560903 0.191 Uiso 1 1 calc R . . . .
C24C C 0.14968(18) 0.78962(12) 0.55442(10) 0.117(4) Uani 1 1 d G . . . .
C25C C 0.15220(13) 0.83612(11) 0.54929(7) 0.096(3) Uani 1 1 d G . . . .
C26C C 0.18793(12) 0.85689(9) 0.54722(5) 0.080(3) Uani 1 1 d G . . . .
N27C N 0.19045(12) 0.90339(10) 0.54209(7) 0.076(2) Uani 1 1 d G . . . .
C28C C 0.15726(14) 0.92913(11) 0.53904(8) 0.068(2) Uani 1 1 d G . . . .
C29C C 0.12153(13) 0.90837(16) 0.54112(9) 0.088(3) Uani 1 1 d G . . . .
H29C H 0.099318 0.925587 0.539076 0.106 Uiso 1 1 calc R . . . .
C30C C 0.11900(12) 0.86186(17) 0.54624(9) 0.106(4) Uani 1 1 d G . . . .
H30C H 0.095103 0.847970 0.547635 0.128 Uiso 1 1 calc R . . . .
C21D C 0.0812(3) 1.0768(3) 0.47089(15) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.094771 1.102644 0.478293 0.101 Uiso 1 1 calc R . . . .
H21B H 0.058415 1.071365 0.481248 0.101 Uiso 1 1 calc R . . . .
C21G C 0.24152(6) 0.41385(8) 0.22304(6) 0.0416(15) Uani 1 1 d . . . . .
C22G C 0.22564(9) 0.37198(7) 0.21624(7) 0.0486(16) Uani 1 1 d G . . . .
H22G H 0.241500 0.347071 0.213036 0.058 Uiso 1 1 calc R . . . .
C23G C 0.18607(9) 0.36734(8) 0.21424(7) 0.0479(15) Uani 1 1 d G . . . .
H23G H 0.175449 0.339323 0.209693 0.058 Uiso 1 1 calc R . . . .
C24G C 0.16237(7) 0.40457(9) 0.21904(7) 0.0508(17) Uani 1 1 d G . . . .
C25G C 0.17824(5) 0.44644(7) 0.22584(4) 0.0386(14) Uani 1 1 d G . . . .
C26G C 0.21782(5) 0.45108(7) 0.22784(4) 0.0362(14) Uani 1 1 d G . . . .
N27G N 0.23369(6) 0.49295(8) 0.23464(6) 0.0404(12) Uani 1 1 d G . . . .
C28G C 0.20999(8) 0.53018(7) 0.23943(6) 0.0428(15) Uani 1 1 d G . . . .
C29G C 0.17042(8) 0.52554(8) 0.23743(6) 0.0486(17) Uani 1 1 d G . . . .
H29G H 0.154561 0.550446 0.240640 0.058 Uiso 1 1 calc R . . . .
C30G C 0.15454(6) 0.48367(9) 0.23063(6) 0.0457(15) Uani 1 1 d G . . . .
H30G H 0.128066 0.480562 0.229293 0.055 Uiso 1 1 calc R . . . .
C21H C 0.1993(2) 0.7032(3) 0.32224(16) 0.072(2) Uani 1 1 d D U . . .
H21C H 0.223972 0.718592 0.322808 0.087 Uiso 1 1 calc R . . . .
H21D H 0.184636 0.716166 0.308009 0.087 Uiso 1 1 calc R . . . .
C22D C 0.0696(4) 1.0878(4) 0.4426(3) 0.116(4) Uani 1 1 d . . . . .
C22H C 0.1781(3) 0.7112(3) 0.3477(2) 0.091(3) Uani 1 1 d D U . . .
C25D C 0.4146(3) 0.8934(4) 0.4073(3) 0.111(4) Uani 1 1 d D . . . .
H25A H 0.410066 0.877913 0.390873 0.133 Uiso 1 1 calc R . . . .
H25B H 0.432100 0.918511 0.403954 0.133 Uiso 1 1 calc R . . . .
C25H C 0.4460(3) 0.3656(4) 0.3506(3) 0.112(3) Uani 1 1 d D U . . .
H25C H 0.437417 0.348668 0.365724 0.134 Uiso 1 1 calc R . . . .
H25D H 0.471307 0.377633 0.354447 0.134 Uiso 1 1 calc R . . . .
C26D C 0.4314(3) 0.8639(5) 0.4240(3) 0.129(4) Uani 1 1 d D . . . .
C26H C 0.4491(4) 0.3326(4) 0.3274(3) 0.130(4) Uani 1 1 d . U . . .
C29D C 0.0374(4) 0.8351(6) 0.4246(4) 0.174(7) Uani 1 1 d . U . . .
C29H C 0.08230(19) 0.4891(3) 0.35336(18) 0.080(2) Uani 1 1 d D . . . .
H29A H 0.081607 0.518211 0.344357 0.096 Uiso 1 1 calc R . . . .
H29B H 0.072515 0.494023 0.370788 0.096 Uiso 1 1 calc R . . . .
C30H C 0.0556(2) 0.4556(3) 0.33920(18) 0.083(2) Uani 1 1 d D . . . .
C31C C 0.21842(9) 1.03013(11) 0.52084(7) 0.062(2) Uani 1 1 d . . . . .
C32C C 0.20228(11) 1.07237(13) 0.52652(8) 0.070(2) Uani 1 1 d G . . . .
H32C H 0.176734 1.074261 0.531626 0.084 Uiso 1 1 calc R . . . .
C33C C 0.22431(13) 1.11177(10) 0.52457(8) 0.080(3) Uani 1 1 d G . . . .
H33C H 0.213515 1.140034 0.528370 0.096 Uiso 1 1 calc R . . . .
C34C C 0.26249(13) 1.10894(8) 0.51694(8) 0.088(3) Uani 1 1 d G U . . .
C35C C 0.27863(10) 1.06671(8) 0.51126(6) 0.0594(19) Uani 1 1 d G . . . .
C36C C 0.25660(9) 1.02730(8) 0.51321(5) 0.061(2) Uani 1 1 d G . . . .
N37C N 0.27274(10) 0.98506(8) 0.50753(6) 0.0590(16) Uani 1 1 d G . . . .
C38C C 0.31092(10) 0.98223(11) 0.49990(7) 0.0573(18) Uani 1 1 d G U . . .
C39C C 0.33295(9) 1.02163(13) 0.49795(8) 0.068(2) Uani 1 1 d G . . . .
H39C H 0.358498 1.019738 0.492844 0.081 Uiso 1 1 calc R . . . .
C40C C 0.31681(10) 1.06387(11) 0.50363(8) 0.073(2) Uani 1 1 d G . . . .
H40C H 0.331559 1.090237 0.502324 0.088 Uiso 1 1 calc R . . . .
C31G C 0.29798(19) 0.5944(2) 0.25827(10) 0.0460(14) Uani 1 1 d . U . . .
C32G C 0.2960(2) 0.6426(2) 0.25675(12) 0.0538(16) Uani 1 1 d . U . . .
H32G H 0.272835 0.657122 0.253358 0.065 Uiso 1 1 calc R . . . .
C33G C 0.3292(2) 0.6678(2) 0.26039(17) 0.070(2) Uani 1 1 d . U . . .
H33G H 0.327673 0.699327 0.258796 0.084 Uiso 1 1 calc R . . . .
C34G C 0.3654(2) 0.6485(3) 0.26639(16) 0.0681(19) Uani 1 1 d . U . . .
C35G C 0.36799(19) 0.5997(2) 0.26792(13) 0.0546(16) Uani 1 1 d . U . . .
C36G C 0.33389(18) 0.5728(2) 0.26459(11) 0.0421(13) Uani 1 1 d . U . . .
C38G C 0.36658(17) 0.5065(2) 0.27241(10) 0.0402(14) Uani 1 1 d . U . . .
C39G C 0.40193(19) 0.5297(2) 0.27462(13) 0.0521(16) Uani 1 1 d . U . . .
H39G H 0.424728 0.513794 0.277066 0.063 Uiso 1 1 calc R . . . .
C40G C 0.4016(2) 0.5769(3) 0.27304(15) 0.0648(18) Uani 1 1 d . U . . .
H40G H 0.424252 0.593242 0.275436 0.078 Uiso 1 1 calc R . . . .
C41C C 0.29949(9) 0.85715(10) 0.48592(7) 0.065(2) Uani 1 1 d . . . . .
C42C C 0.33329(9) 0.83197(14) 0.48550(8) 0.074(2) Uani 1 1 d G . . . .
H42C H 0.356836 0.846757 0.486694 0.088 Uiso 1 1 calc R . . . .
C43C C 0.33190(10) 0.78470(14) 0.48329(8) 0.073(2) Uani 1 1 d G . . . .
H43C H 0.354512 0.767852 0.483006 0.088 Uiso 1 1 calc R . . . .
C44C C 0.29671(12) 0.76260(10) 0.48150(7) 0.091(3) Uani 1 1 d G . . . .
C45C C 0.26291(10) 0.78777(8) 0.48192(5) 0.0587(18) Uani 1 1 d G . . . .
C46C C 0.26430(9) 0.83505(8) 0.48413(5) 0.060(2) Uani 1 1 d G . . . .
N47C N 0.23051(9) 0.86022(9) 0.48454(7) 0.0567(15) Uani 1 1 d G . . . .
C48C C 0.19532(9) 0.83813(12) 0.48275(7) 0.064(2) Uani 1 1 d G . . . .
C49C C 0.19392(10) 0.79085(12) 0.48054(7) 0.072(2) Uani 1 1 d G . . . .
H49C H 0.170379 0.776067 0.479347 0.087 Uiso 1 1 calc R . . . .
C50C C 0.22772(12) 0.76567(9) 0.48013(7) 0.080(3) Uani 1 1 d G . . . .
H50C H 0.226788 0.734045 0.478647 0.096 Uiso 1 1 calc R . . . .
C41G C 0.31407(17) 0.39637(19) 0.28071(11) 0.0398(14) Uani 1 1 d . U . . .
C42G C 0.3345(2) 0.3561(2) 0.27694(12) 0.0548(16) Uani 1 1 d . U . . .
H42G H 0.361095 0.356859 0.275235 0.066 Uiso 1 1 calc R . . . .
C43G C 0.3147(3) 0.3140(2) 0.27571(14) 0.0677(19) Uani 1 1 d . U . . .
H43G H 0.328824 0.287148 0.274226 0.081 Uiso 1 1 calc R . . . .
C44G C 0.2758(2) 0.3112(2) 0.27662(12) 0.0590(17) Uani 1 1 d . U . . .
C45G C 0.2544(2) 0.3508(2) 0.28171(12) 0.0484(15) Uani 1 1 d . U . . .
C46G C 0.27434(18) 0.3929(2) 0.28415(10) 0.0412(14) Uani 1 1 d . U . . .
C48G C 0.21752(18) 0.4324(2) 0.29184(10) 0.0406(14) Uani 1 1 d . U . . .
C49G C 0.19556(19) 0.3925(2) 0.28903(12) 0.0519(16) Uani 1 1 d . U . . .
H49G H 0.168959 0.393149 0.290312 0.062 Uiso 1 1 calc R . . . .
C50G C 0.2147(2) 0.3525(2) 0.28433(12) 0.0545(16) Uani 1 1 d . U . . .
H50G H 0.200709 0.325623 0.282843 0.065 Uiso 1 1 calc R . . . .
C51C C 0.14535(9) 0.95128(9) 0.47241(7) 0.0563(18) Uani 1 1 d . . . . .
C52C C 0.10671(9) 0.95335(13) 0.47898(7) 0.070(2) Uani 1 1 d G . . . .
H52C H 0.093679 0.926889 0.483668 0.084 Uiso 1 1 calc R . . . .
C53C C 0.08754(8) 0.99496(15) 0.47854(8) 0.074(2) Uani 1 1 d G . . . .
H53C H 0.061689 0.996344 0.482933 0.089 Uiso 1 1 calc R . . . .
C54C C 0.10701(8) 1.03451(12) 0.47153(8) 0.077(2) Uani 1 1 d G . . . .
C55C C 0.14565(7) 1.03244(9) 0.46496(5) 0.0529(17) Uani 1 1 d G . . . .
C56C C 0.16482(7) 0.99083(8) 0.46540(4) 0.0493(16) Uani 1 1 d G . . . .
N57C N 0.20346(7) 0.98876(9) 0.45883(6) 0.0473(13) Uani 1 1 d G . . . .
C58C C 0.22293(7) 1.02831(11) 0.45182(6) 0.0409(15) Uani 1 1 d G . . . .
C59C C 0.20377(10) 1.06992(9) 0.45138(7) 0.0580(18) Uani 1 1 d G . . . .
H59C H 0.216796 1.096378 0.446686 0.070 Uiso 1 1 calc R . . . .
C60C C 0.16513(10) 1.07199(8) 0.45795(7) 0.0607(18) Uani 1 1 d G . . . .
H60C H 0.152305 1.099829 0.457651 0.073 Uiso 1 1 calc R . . . .
C51G C 0.21416(16) 0.5567(2) 0.30924(10) 0.0390(13) Uani 1 1 d . U . . .
C52G C 0.1794(2) 0.5769(3) 0.30678(13) 0.0576(16) Uani 1 1 d . U . . .
H52G H 0.157907 0.559483 0.302821 0.069 Uiso 1 1 calc R . . . .
C53G C 0.1759(2) 0.6251(3) 0.31027(14) 0.0633(18) Uani 1 1 d . U . . .
H53G H 0.152071 0.638556 0.307493 0.076 Uiso 1 1 calc R . . . .
C54G C 0.2055(2) 0.6522(2) 0.31742(12) 0.0538(16) Uani 1 1 d . U . . .
C55G C 0.24232(19) 0.6319(2) 0.32061(11) 0.0478(14) Uani 1 1 d . U . . .
C56G C 0.24648(17) 0.5836(2) 0.31748(10) 0.0376(13) Uani 1 1 d . U . . .
C58G C 0.31013(17) 0.58641(19) 0.32835(11) 0.0398(14) Uani 1 1 d . U . . .
C59G C 0.3100(2) 0.6338(2) 0.33050(12) 0.0501(15) Uani 1 1 d . U . . .
H59G H 0.332305 0.649784 0.334509 0.060 Uiso 1 1 calc R . . . .
C60G C 0.2761(2) 0.6561(2) 0.32654(13) 0.0540(15) Uani 1 1 d . U . . .
H60G H 0.275351 0.687775 0.327784 0.065 Uiso 0.5 1 calc R . P . .
C61C C 0.30760(9) 0.95926(8) 0.42954(7) 0.0433(15) Uani 1 1 d . . . . .
C62C C 0.34237(11) 0.98250(10) 0.42972(8) 0.0638(19) Uani 1 1 d G . . . .
H62C H 0.343022 1.013436 0.433774 0.077 Uiso 1 1 calc R . . . .
C63C C 0.37615(9) 0.95950(14) 0.42385(9) 0.080(2) Uani 1 1 d G . . . .
H63C H 0.399414 0.975046 0.423975 0.096 Uiso 1 1 calc R . . . .
C64C C 0.37517(7) 0.91325(14) 0.41780(9) 0.089(3) Uani 1 1 d DG . . . .
C65C C 0.34041(7) 0.89001(10) 0.41762(6) 0.070(2) Uani 1 1 d G . . . .
C66C C 0.30662(7) 0.91301(8) 0.42349(4) 0.0479(16) Uani 1 1 d G . . . .
N67C N 0.27186(7) 0.88977(9) 0.42331(6) 0.0511(14) Uani 1 1 d G . . . .
C68C C 0.27088(10) 0.84353(9) 0.41725(7) 0.0474(16) Uani 1 1 d G . . . .
C69C C 0.30466(12) 0.82053(8) 0.41138(8) 0.068(2) Uani 1 1 d G . . . .
H69C H 0.304006 0.789589 0.407334 0.082 Uiso 1 1 calc R . . . .
C70C C 0.33943(10) 0.84377(10) 0.41157(8) 0.072(2) Uani 1 1 d G . . . .
H70C H 0.362033 0.828378 0.407637 0.087 Uiso 1 1 calc R . . . .
C61G C 0.36934(17) 0.48033(19) 0.33826(11) 0.0377(14) Uani 1 1 d . . . . .
C62G C 0.40868(18) 0.4862(2) 0.33772(12) 0.0518(17) Uani 1 1 d . . . . .
H62G H 0.419135 0.514881 0.334511 0.062 Uiso 1 1 calc R . . . .
C63G C 0.43248(19) 0.4489(3) 0.34201(13) 0.0582(18) Uani 1 1 d . . . . .
H63G H 0.458861 0.453607 0.342076 0.070 Uiso 1 1 calc R . . . .
C64G C 0.4190(2) 0.4050(3) 0.34619(15) 0.068(2) Uani 1 1 d D . . . .
C65G C 0.3784(2) 0.3983(2) 0.34621(12) 0.0507(17) Uani 1 1 d . . . . .
C66G C 0.35414(18) 0.4362(2) 0.34357(11) 0.0431(15) Uani 1 1 d . . . . .
C68G C 0.29977(17) 0.39264(19) 0.35035(10) 0.0366(14) Uani 1 1 d . . . . .
C69G C 0.3210(2) 0.3534(2) 0.35308(11) 0.0491(17) Uani 1 1 d . . . . .
H69G H 0.308926 0.325545 0.356154 0.059 Uiso 1 1 calc R . . . .
C70G C 0.3603(2) 0.3557(2) 0.35121(12) 0.0533(17) Uani 1 1 d . . . . .
H70G H 0.374995 0.329497 0.353222 0.064 Uiso 1 1 calc R . . . .
C71C C 0.16280(10) 0.84418(9) 0.41782(7) 0.0531(17) Uani 1 1 d . . . . .
C72C C 0.14530(14) 0.80261(8) 0.42324(9) 0.080(2) Uani 1 1 d G . . . .
H72C H 0.160143 0.776490 0.425379 0.096 Uiso 1 1 calc R . . . .
C73C C 0.10562(14) 0.80008(10) 0.42547(10) 0.103(3) Uani 1 1 d G . . . .
H73C H 0.093911 0.772260 0.429096 0.124 Uiso 1 1 calc R . . . .
C74C C 0.08343(11) 0.83911(13) 0.42228(10) 0.111(3) Uani 1 1 d G U . . .
C75C C 0.10093(8) 0.88069(11) 0.41686(7) 0.071(2) Uani 1 1 d G . . . .
C76C C 0.14061(7) 0.88322(8) 0.41463(5) 0.0518(17) Uani 1 1 d G . . . .
N77C N 0.15811(8) 0.92480(9) 0.40921(6) 0.0454(13) Uani 1 1 d G . . . .
C78C C 0.13593(10) 0.96383(8) 0.40602(7) 0.0575(18) Uani 1 1 d G . . . .
C79C C 0.09625(10) 0.96130(11) 0.40825(9) 0.066(2) Uani 1 1 d G . . . .
H79C H 0.081405 0.987421 0.406114 0.080 Uiso 1 1 calc R . . . .
C80C C 0.07875(7) 0.91973(13) 0.41367(9) 0.085(3) Uani 1 1 d G . . . .
H80C H 0.052199 0.918034 0.415158 0.102 Uiso 1 1 calc R . . . .
C71G C 0.20124(17) 0.44390(19) 0.35846(11) 0.0396(14) Uani 1 1 d . U . . .
C72G C 0.17179(18) 0.4139(2) 0.35185(13) 0.0511(15) Uani 1 1 d . U . . .
H72G H 0.177419 0.383325 0.348670 0.061 Uiso 1 1 calc R . . . .
C73G C 0.13396(18) 0.4291(2) 0.34994(13) 0.0558(17) Uani 1 1 d . U . . .
H73G H 0.114837 0.408798 0.344913 0.067 Uiso 1 1 calc R . . . .
C74G C 0.12462(19) 0.4731(3) 0.35530(13) 0.0574(16) Uani 1 1 d . U . . .
C75G C 0.15272(18) 0.5043(2) 0.36300(12) 0.0486(14) Uani 1 1 d . U . . .
C76G C 0.19214(16) 0.4897(2) 0.36468(11) 0.0408(13) Uani 1 1 d . U . . .
C78G C 0.21272(17) 0.56076(19) 0.37850(11) 0.0399(14) Uani 1 1 d . U . . .
C79G C 0.17523(19) 0.5772(2) 0.37696(11) 0.0476(15) Uani 1 1 d . U . . .
H79G H 0.170330 0.607589 0.381134 0.057 Uiso 1 1 calc R . . . .
C80G C 0.1461(2) 0.5502(3) 0.36960(13) 0.0615(17) Uani 1 1 d . U . . .
H80G H 0.121374 0.561986 0.368847 0.074 Uiso 1 1 calc R . . . .
Ca16 Ca 0.4518(2) 0.7143(3) 0.4702(3) 0.127(4) Uani 0.25 1 d . . P . .
O71W O 0.4462(8) 0.7956(10) 0.4774(6) 0.108(8) Uiso 0.25 1 d . U P . .
O11W O 0.1743(2) 0.6900(3) 0.2494(2) 0.130(3) Uani 1 1 d . . . . .
O2 O 0.5039(6) 0.6936(7) 0.4981(4) 0.075(5) Uiso 0.25 1 d . U P . .
O0AA O 0.3989(7) 0.7346(8) 0.4378(5) 0.094(7) Uiso 0.25 1 d . . P . .
C3 C 0.0114(16) 0.7966(19) 0.4044(11) 0.229(19) Uiso 0.5 1 d . . P . .
O4 O 0.3909(8) 0.6932(10) 0.4798(6) 0.111(8) Uiso 0.25 1 d . . P . .
O7 O 0.1931(6) 0.7504(7) 0.6690(4) 0.146(6) Uiso 0.5 1 d . . P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3010 0.4790 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0190 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7D Ca00 Ca00 84.2(3) 5_676 5_676
O7D Ca00 O8D 49.5(3) 5_676 5_676
O7D Ca00 O87W 84.0(3) 5_676 .
O7D Ca00 C6D 24.8(3) 5_676 5_676
O8D Ca00 Ca00 38.6(3) . 5_676
O8D Ca00 Ca00 34.9(3) 5_676 5_676
O8D Ca00 O7D 122.6(4) . 5_676
O8D Ca00 O8D 73.5(4) . 5_676
O8D Ca00 O85W 91.0(4) . .
O8D Ca00 O86W 156.3(6) . .
O8D Ca00 O87W 90.2(5) . .
O8D Ca00 O87W 77.5(5) 5_676 .
O8D Ca00 C6D 98.7(4) . 5_676
O8D Ca00 C6D 25.2(3) 5_676 5_676
O84W Ca00 Ca00 75.2(4) . 5_676
O84W Ca00 O7D 82.9(6) . 5_676
O84W Ca00 O8D 77.5(6) . 5_676
O84W Ca00 O8D 78.8(6) . .
O84W Ca00 O85W 105.8(7) . .
O84W Ca00 O86W 84.2(9) . .
O84W Ca00 O87W 154.7(6) . .
O84W Ca00 C6D 82.8(6) . 5_676
O85W Ca00 Ca00 129.4(3) . 5_676
O85W Ca00 O7D 146.3(4) . 5_676
O85W Ca00 O8D 163.4(5) . 5_676
O85W Ca00 O87W 97.0(5) . .
O85W Ca00 C6D 168.2(4) . 5_676
O86W Ca00 Ca00 149.4(8) . 5_676
O86W Ca00 O7D 70.8(5) . 5_676
O86W Ca00 O8D 118.9(7) . 5_676
O86W Ca00 O85W 77.7(7) . .
O86W Ca00 O87W 111.7(7) . .
O86W Ca00 C6D 95.5(6) . 5_676
O87W Ca00 Ca00 82.0(3) . 5_676
O87W Ca00 C6D 76.3(4) . 5_676
C6D Ca00 Ca00 60.1(3) 5_676 5_676
O8F Ca0A O18W 117.5(3) 8_665 .
O19W Ca0A O8F 105.5(3) . 8_665
O19W Ca0A O18W 121.9(4) . .
O00U Ca01 Ca03 81.82(14) . .
O00U Ca01 O7H 79.69(17) . 6_556
O00U Ca01 O8H 89.23(19) . 6_556
O00U Ca01 O12H 95.61(19) . .
O00U Ca01 O28W 83.31(19) . .
O00U Ca01 C6H 85.5(2) . 6_556
O7H Ca01 Ca03 34.32(15) 6_556 .
O7H Ca01 O8H 52.6(2) 6_556 6_556
O7H Ca01 C6H 26.3(2) 6_556 6_556
O8H Ca01 Ca03 86.67(15) 6_556 .
O8H Ca01 C6H 26.3(2) 6_556 6_556
O12H Ca01 Ca03 35.19(12) . .
O12H Ca01 O7H 68.76(19) . 6_556
O12H Ca01 O8H 119.13(19) . 6_556
O12H Ca01 C6H 93.5(2) . 6_556
O28W Ca01 Ca03 112.04(13) . .
O28W Ca01 O7H 144.1(2) . 6_556
O28W Ca01 O8H 158.48(18) . 6_556
O28W Ca01 O12H 81.79(18) . .
O28W Ca01 C6H 167.4(2) . 6_556
O29W Ca01 Ca03 169.14(15) . .
O29W Ca01 O00U 96.9(2) . .
O29W Ca01 O7H 134.8(2) . 6_556
O29W Ca01 O8H 82.5(2) . 6_556
O29W Ca01 O12H 155.10(19) . .
O29W Ca01 O28W 78.38(19) . .
O29W Ca01 C6H 108.9(2) . 6_556
O30W Ca01 Ca03 91.45(15) . .
O30W Ca01 O00U 167.8(2) . .
O30W Ca01 O7H 89.0(2) . 6_556
O30W Ca01 O8H 80.1(2) . 6_556
O30W Ca01 O12H 84.44(19) . .
O30W Ca01 O28W 108.8(2) . .
O30W Ca01 O29W 87.8(2) . .
O30W Ca01 C6H 82.3(2) . 6_556
C6H Ca01 Ca03 60.33(19) 6_556 .
O1B Ca1A O5AA 155.5(3) . .
O1B Ca1A O11D 77.9(3) . .
O1B Ca1A O59W 130.0(3) . .
O1B Ca1A O92W 84.5(4) . .
O5AA Ca1A O92W 73.0(4) . .
O11D Ca1A O5AA 121.0(3) . .
O11D Ca1A O59W 76.7(4) . .
O11D Ca1A O92W 157.7(4) . .
O16 Ca1A O1B 88.3(4) . .
O16 Ca1A O5AA 82.1(4) . .
O16 Ca1A O11D 76.5(5) . .
O16 Ca1A O59W 125.6(5) . .
O16 Ca1A O60W 153.2(5) . .
O16 Ca1A O92W 89.6(5) . .
O59W Ca1A O5AA 72.8(3) . .
O59W Ca1A O92W 125.5(5) . .
O60W Ca1A O1B 82.1(3) . .
O60W Ca1A O5AA 96.4(3) . .
O60W Ca1A O11D 125.1(3) . .
O60W Ca1A O59W 78.5(3) . .
O60W Ca1A O92W 64.7(4) . .
O7 Ca1A O1B 77.0(6) . .
O7 Ca1A O5AA 78.5(6) . .
O7 Ca1A O11D 138.0(6) . .
O7 Ca1A O16 69.7(7) . .
O7 Ca1A O59W 144.1(7) . .
O7 Ca1A O60W 83.7(6) . .
O7 Ca1A O92W 21.2(6) . .
O7F Ca02 O36W 130.4(5) 8_665 .
O7F Ca02 O37W 93.08(17) 8_665 .
O7F Ca02 O39W 72.5(6) 8_665 .
O7F Ca02 O40W 96.9(2) 8_665 .
O9B Ca02 O7F 77.50(15) . 8_665
O9B Ca02 O36W 146.9(4) . .
O9B Ca02 O37W 80.37(16) . .
O9B Ca02 O39W 145.3(8) . .
O9B Ca02 O40W 91.1(2) . .
O24D Ca02 O7F 157.9(2) . 8_665
O24D Ca02 O9B 81.5(2) . .
O24D Ca02 O36W 71.7(5) . .
O24D Ca02 O37W 89.9(3) . .
O24D Ca02 O39W 124.8(5) . .
O24D Ca02 O40W 76.8(3) . .
O37W Ca02 O36W 80.6(6) . .
O38W Ca02 O7F 85.0(5) . 8_665
O38W Ca02 O9B 152.7(5) . .
O38W Ca02 O24D 117.0(6) . .
O38W Ca02 O36W 45.4(7) . .
O38W Ca02 O37W 79.8(5) . .
O38W Ca02 O39W 39.8(8) . .
O38W Ca02 O40W 111.9(5) . .
O39W Ca02 O36W 67.7(9) . .
O39W Ca02 O37W 117.7(7) . .
O40W Ca02 O36W 100.9(6) . .
O40W Ca02 O37W 165.2(2) . .
O40W Ca02 O39W 76.0(7) . .
O7H Ca03 Ca01 35.58(12) 6_556 .
O7H Ca03 O11H 116.71(17) 6_556 .
O7H Ca03 O12H 68.39(17) 6_556 .
O7H Ca03 O24W 159.6(3) 6_556 .
O7H Ca03 C10H 92.85(18) 6_556 .
O11H Ca03 Ca01 84.31(12) . .
O11H Ca03 C10H 25.67(17) . .
O12H Ca03 Ca01 33.54(12) . .
O12H Ca03 O11H 51.15(16) . .
O12H Ca03 C10H 25.53(17) . .
O23W Ca03 Ca01 117.78(17) . .
O23W Ca03 O7H 86.0(2) . 6_556
O23W Ca03 O11H 157.2(2) . .
O23W Ca03 O12H 149.7(2) . .
O23W Ca03 O24W 81.2(2) . .
O23W Ca03 C10H 170.8(2) . .
O24W Ca03 Ca01 161.04(19) . .
O24W Ca03 O11H 76.8(2) . .
O24W Ca03 O12H 127.8(2) . .
O24W Ca03 C10H 102.3(2) . .
O32H Ca03 Ca01 102.27(17) . .
O32H Ca03 O7H 80.0(2) . 6_556
O32H Ca03 O11H 104.69(19) . .
O32H Ca03 O12H 112.2(2) . .
O32H Ca03 O23W 77.3(2) . .
O32H Ca03 O24W 81.8(3) . .
O32H Ca03 C10H 111.53(19) . .
C10H Ca03 Ca01 58.92(14) . .
O8B Ca04 O19W 89.8(2) . .
O8B Ca04 O34W 90.4(2) . .
O9F Ca04 O8B 178.5(2) . .
O9F Ca04 O19W 88.82(19) . .
O9F Ca04 O20D 91.3(2) . .
O9F Ca04 O24H 89.3(2) . .
O9F Ca04 O34W 90.9(2) . .
O19W Ca04 O34W 177.8(4) . .
O20D Ca04 O8B 87.9(2) . .
O20D Ca04 O19W 89.3(3) . .
O20D Ca04 O24H 178.3(4) . .
O20D Ca04 O34W 92.9(4) . .
O24H Ca04 O8B 91.5(2) . .
O24H Ca04 O19W 92.3(3) . .
O24H Ca04 O34W 85.5(4) . .
C1B O1B Ca1A 155.8(8) . .
C3E O2E C1E 111.2(15) . .
C3A O3DA C7 115(3) . .
C6A O5A C4A 112.4(9) . .
C4E O5E C6E 111.6(8) . .
C6D O7D Ca00 95.4(9) . 5_676
C7F O7F Ca02 131.9(4) . 8_655
Ca03 O7H Ca01 110.1(2) 6_656 6_656
C6H O7H Ca01 93.0(4) . 6_656
C6H O7H Ca03 154.3(5) . 6_656
C7A O8A C9A 116.1(8) . .
C8B O8B Ca04 166.7(5) . .
Ca00 O8D Ca00 106.5(4) . 5_676
C6D O8D Ca00 160.7(9) . .
C6D O8D Ca00 92.7(8) . 5_676
C7E O8E C9E 119.4(7) . .
C8F O8F Ca0A 166.9(4) . 8_655
C6H O8H Ca01 93.0(5) . 6_656
C9B O9B Ca02 175.4(4) . .
C9F O9F Ca04 169.9(5) . .
C10D O11D Ca1A 158.6(12) . .
C10H O11H Ca03 92.5(4) . .
Ca01 O12H Ca03 111.3(2) . .
C10H O12H Ca01 152.1(4) . .
C10H O12H Ca03 95.5(4) . .
Ca04 O19W Ca0A 122.7(3) . .
C18D O20D Ca04 146.6(7) . .
C22D O24D Ca02 146.6(10) . .
C22H O24H Ca04 158.7(7) . .
C30H O32H Ca03 138.8(6) . .
O38W O36W Ca02 61.4(5) . .
O36W O38W Ca02 73.2(9) . .
O39W O38W Ca02 75.0(8) . .
O39W O38W O36W 104.6(16) . .
O38W O39W Ca02 65.2(8) . .
O7 O92W Ca1A 50.0(14) . .
C1B N1B H1B 117.0 . .
C1B N1B C1C 126.0(7) . .
C1C N1B H1B 117.0 . .
C1F N1F H1F 114.8 . .
C1F N1F C1G 130.5(6) . .
C1G N1F H1F 114.8 . .
C2B N2B H2B 114.2 . .
C2B N2B C11C 131.6(6) . .
C11C N2B H2B 114.2 . .
C2F N2F H2F 115.3 . .
C2F N2F C11G 129.5(6) . .
C11G N2F H2F 115.3 . .
C3B N3B H3B 114.0 . .
C3B N3B C21C 132.1(6) . .
C21C N3B H3B 114.0 . .
C3F N3F H3F 114.7 . .
C3F N3F C21G 130.7(5) . .
C21G N3F H3F 114.7 . .
C4B N4B H4B 115.5 . .
C4B N4B C31C 129.1(5) . .
C31C N4B H4B 115.5 . .
C4F N4F H4F 114.1 . .
C4F N4F C31G 131.7(5) . .
C31G N4F H4F 114.1 . .
C5B N5B H5B 115.2 . .
C5B N5B C41C 129.6(6) . .
C41C N5B H5B 115.2 . .
C5F N5F H5F 114.5 . .
C5F N5F C41G 130.9(5) . .
C41G N5F H5F 114.5 . .
C6B N6B H6B 114.9 . .
C6B N6B C51C 130.2(6) . .
C51C N6B H6B 114.9 . .
C6F N6F H6F 115.0 . .
C6F N6F C51G 129.9(5) . .
C51G N6F H6F 115.1 . .
C7B N7B H7B 115.6 . .
C7B N7B C61C 128.9(5) . .
C61C N7B H7B 115.6 . .
C7F N7F H7F 115.5 . .
C7F N7F C61G 128.9(5) . .
C61G N7F H7F 115.5 . .
C8B N8B H8B 114.8 . .
C8B N8B C71C 130.5(5) . .
C71C N8B H8B 114.8 . .
C8F N8F H8F 115.7 . .
C8F N8F C71G 128.6(5) . .
C71G N8F H8F 115.7 . .
C18G N17G C16G 118.5(5) . .
C38G N37G C36G 118.3(5) . .
C48G N47G C46G 118.6(5) . .
C58G N57G C56G 117.8(5) . .
C68G N67G C66G 118.1(5) . .
C78G N77G C76G 118.3(5) . .
O1B C1B N1B 123.8(11) . .
O1B C1B C9A 122.6(9) . .
N1B C1B C9A 113.5(8) . .
C2C C1C N1B 126.7(3) . .
C2C C1C C6C 120.0 . .
C6C C1C N1B 112.6(3) . .
C1C C2C H2C 120.0 . .
C1C C2C C3C 120.0 . .
C3C C2C H2C 120.0 . .
C2C C3C H3C 120.0 . .
C4C C3C C2C 120.0 . .
C4C C3C H3C 120.0 . .
C3C C4C C1D 114.7(6) . .
C5C C4C C3C 120.0 . .
C5C C4C C1D 124.8(6) . .
C4C C5C C6C 120.0 . .
C4C C5C C10C 120.0 . .
C6C C5C C10C 120.0 . .
C5C C6C C1C 120.0 . .
C5C C6C N7C 120.0 . .
N7C C6C C1C 120.0 . .
C8C N7C C6C 120.0 . .
N7C C8C C2B 114.3(4) . .
C9C C8C N7C 120.0 . .
C9C C8C C2B 125.0(4) . .
C8C C9C H9C 120.0 . .
C8C C9C C10C 120.0 . .
C10C C9C H9C 120.0 . .
C5C C10C H10C 120.0 . .
C9C C10C C5C 120.0 . .
C9C C10C H10C 120.0 . .
C4C C1D H1DA 110.3 . .
C4C C1D H1DB 110.3 . .
H1DA C1D H1DB 108.6 . .
C2D C1D C4C 107.1(8) . .
C2D C1D H1DA 110.3 . .
C2D C1D H1DB 110.3 . .
O2E C1E H1EA 109.5 . .
O2E C1E H1EB 109.5 . .
O2E C1E H1EC 109.4 . .
H1EA C1E H1EB 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
O1F C1F N1F 122.7(9) . .
O1F C1F C9E 119.5(9) . .
N1F C1F C9E 117.8(7) . .
C2G C1G N1F 124.5(3) . .
C2G C1G C6G 120.0 . .
C6G C1G N1F 115.0(3) . .
C1G C2G H2G 120.0 . .
C3G C2G C1G 120.0 . .
C3G C2G H2G 120.0 . .
C2G C3G H3G 120.0 . .
C4G C3G C2G 120.0 . .
C4G C3G H3G 120.0 . .
C3G C4G C5G 120.0 . .
C3G C4G C1H 114.7(5) . .
C5G C4G C1H 125.2(5) . .
C4G C5G C10G 120.0 . .
C6G C5G C4G 120.0 . .
C6G C5G C10G 120.0 . .
C5G C6G C1G 120.0 . .
C5G C6G N7G 120.0 . .
N7G C6G C1G 120.0 . .
C8G N7G C6G 120.0 . .
N7G C8G C2F 116.1(4) . .
C9G C8G N7G 120.0 . .
C9G C8G C2F 123.8(4) . .
C8G C9G H9G 120.0 . .
C8G C9G C10G 120.0 . .
C10G C9G H9G 120.0 . .
C5G C10G H10G 120.0 . .
C9G C10G C5G 120.0 . .
C9G C10G H10G 120.0 . .
C4G C1H H1HA 109.0 . .
C4G C1H H1HB 109.0 . .
H1HA C1H H1HB 107.8 . .
C2H C1H C4G 112.8(7) . .
C2H C1H H1HA 109.0 . .
C2H C1H H1HB 109.0 . .
O2B C2B N2B 121.3(7) . .
O2B C2B C8C 120.1(7) . .
N2B C2B C8C 118.6(7) . .
O3D C2D O4D 124.4(10) . .
O3D C2D C1D 117.7(12) . .
O4D C2D C1D 117.8(11) . .
O2F C2F N2F 121.9(8) . .
O2F C2F C8G 122.0(7) . .
N2F C2F C8G 116.0(8) . .
O3H C2H C1H 123.5(11) . .
O4H C2H O3H 125.5(11) . .
O4H C2H C1H 110.6(14) . .
O3DA C3A H3AA 112.4 . .
O3DA C3A H3AB 112.4 . .
O3DA C3A C4A 96.7(13) . .
H3AA C3A H3AB 110.0 . .
C4A C3A H3AA 112.4 . .
C4A C3A H3AB 112.4 . .
O3B C3B N3B 125.7(10) . .
O3B C3B C18C 117.8(11) . .
N3B C3B C18C 116.4(8) . .
O2E C3E H3EA 110.0 . .
O2E C3E H3EB 110.1 . .
O2E C3E C4E 108.2(10) . .
H3EA C3E H3EB 108.4 . .
C4E C3E H3EA 110.0 . .
C4E C3E H3EB 110.1 . .
O3F C3F N3F 124.3(6) . .
O3F C3F C18G 123.3(5) . .
N3F C3F C18G 112.4(6) . .
O5A C4A C3A 108.5(13) . .
O5A C4A H4AA 110.0 . .
O5A C4A H4AB 110.0 . .
C3A C4A H4AA 110.0 . .
C3A C4A H4AB 110.0 . .
H4AA C4A H4AB 108.4 . .
O4B C4B N4B 125.5(7) . .
O4B C4B C28C 119.1(8) . .
N4B C4B C28C 115.4(7) . .
O5E C4E C3E 113.6(9) . .
O5E C4E H4EA 108.8 . .
O5E C4E H4EB 108.8 . .
C3E C4E H4EA 108.8 . .
C3E C4E H4EB 108.9 . .
H4EA C4E H4EB 107.7 . .
O4F C4F N4F 124.7(6) . .
O4F C4F C28G 120.5(5) . .
N4F C4F C28G 114.8(5) . .
O5B C5B N5B 122.1(7) . .
O5B C5B C38C 121.2(7) . .
N5B C5B C38C 116.7(7) . .
H5DA C5D H5DB 107.6 . .
C6D C5D H5DA 108.7 . .
C6D C5D H5DB 108.7 . .
C6D C5D C14C 114.2(8) . .
C14C C5D H5DA 108.7 . .
C14C C5D H5DB 108.7 . .
O5F C5F N5F 125.6(6) . .
O5F C5F C38G 122.7(6) . .
N5F C5F C38G 111.8(5) . .
H5HA C5H H5HB 107.9 . .
C6H C5H H5HA 109.3 . .
C6H C5H H5HB 109.2 . .
C14G C5H H5HA 109.3 . .
C14G C5H H5HB 109.2 . .
C14G C5H C6H 111.8(6) . .
O5A C6A H6AA 109.0 . .
O5A C6A H6AB 109.0 . .
O5A C6A C7A 112.9(8) . .
H6AA C6A H6AB 107.8 . .
C7A C6A H6AA 109.0 . .
C7A C6A H6AB 109.0 . .
O6B C6B N6B 123.4(7) . .
O6B C6B C48C 119.4(7) . .
N6B C6B C48C 117.1(7) . .
O7D C6D Ca00 59.8(7) . 5_676
O7D C6D O8D 120.0(12) . .
O7D C6D C5D 123.5(13) . .
O8D C6D Ca00 62.1(8) . 5_676
O8D C6D C5D 116.1(11) . .
C5D C6D Ca00 171.8(11) . 5_676
O5E C6E H6EA 108.1 . .
O5E C6E H6EB 108.1 . .
H6EA C6E H6EB 107.3 . .
C7E C6E O5E 116.8(10) . .
C7E C6E H6EA 108.1 . .
C7E C6E H6EB 108.1 . .
O6F C6F N6F 124.1(6) . .
O6F C6F C48G 121.1(5) . .
N6F C6F C48G 114.8(5) . .
O7H C6H Ca01 60.6(4) . 6_656
O7H C6H C5H 119.1(8) . .
O8H C6H Ca01 60.7(4) . 6_656
O8H C6H O7H 121.0(7) . .
O8H C6H C5H 120.0(8) . .
C5H C6H Ca01 173.7(5) . 6_656
O3DA C7 H7A 109.4 . .
O3DA C7 H7C 109.6 . .
O3DA C7 H7D 109.5 . .
H7A C7 H7C 109.5 . .
H7A C7 H7D 109.5 . .
H7C C7 H7D 109.5 . .
O8A C7A C6A 113.4(8) . .
O8A C7A H7AA 108.9 . .
O8A C7A H7AB 108.9 . .
C6A C7A H7AA 108.9 . .
C6A C7A H7AB 108.9 . .
H7AA C7A H7AB 107.7 . .
O7B C7B N7B 125.3(6) . .
O7B C7B C58C 118.1(5) . .
N7B C7B C58C 116.5(5) . .
O8E C7E C6E 110.3(9) . .
O8E C7E H7EA 109.6 . .
O8E C7E H7EB 109.6 . .
C6E C7E H7EA 109.6 . .
C6E C7E H7EB 109.6 . .
H7EA C7E H7EB 108.1 . .
O7F C7F N7F 124.8(6) . .
O7F C7F C58G 123.1(5) . .
N7F C7F C58G 112.0(5) . .
O8B C8B N8B 122.0(7) . .
O8B C8B C68C 120.3(6) . .
N8B C8B C68C 117.7(6) . .
O8F C8F N8F 122.3(6) . .
O8F C8F C68G 122.5(5) . .
N8F C8F C68G 115.2(5) . .
O8A C9A C1B 112.5(7) . .
O8A C9A H9AA 109.1 . .
O8A C9A H9AB 109.1 . .
C1B C9A H9AA 109.1 . .
C1B C9A H9AB 109.1 . .
H9AA C9A H9AB 107.8 . .
O9B C9B O10B 123.3(6) . .
O9B C9B C78C 118.9(6) . .
O10B C9B C78C 117.8(5) . .
H9DA C9D H9DB 108.5 . .
C10D C9D H9DA 110.3 . .
C10D C9D H9DB 110.3 . .
C10D C9D C24C 107.1(10) . .
C24C C9D H9DA 110.3 . .
C24C C9D H9DB 110.3 . .
O8E C9E C1F 111.9(7) . .
O8E C9E H9EA 109.2 . .
O8E C9E H9EB 109.2 . .
C1F C9E H9EA 109.2 . .
C1F C9E H9EB 109.2 . .
H9EA C9E H9EB 107.9 . .
O9F C9F O10F 122.8(6) . .
O9F C9F C78G 117.3(6) . .
O10F C9F C78G 119.9(5) . .
H9HA C9H H9HB 107.7 . .
C10H C9H H9HA 108.8 . .
C10H C9H H9HB 108.8 . .
C10H C9H C24G 113.9(5) . .
C24G C9H H9HA 108.8 . .
C24G C9H H9HB 108.8 . .
O11D C10D C9D 123.9(19) . .
O12D C10D O11D 120.6(16) . .
O12D C10D C9D 115(2) . .
O11H C10H Ca03 61.8(3) . .
O11H C10H O12H 120.6(6) . .
O11H C10H C9H 120.3(6) . .
O12H C10H Ca03 58.9(3) . .
O12H C10H C9H 119.0(6) . .
C9H C10H Ca03 172.8(4) . .
C12C C11C N2B 126.6(3) . .
C12C C11C C16C 120.0 . .
C16C C11C N2B 112.9(3) . .
C11C C12C H12C 120.0 . .
C13C C12C C11C 120.0 . .
C13C C12C H12C 120.0 . .
C12C C13C H13C 120.0 . .
C12C C13C C14C 120.0 . .
C14C C13C H13C 120.0 . .
C13C C14C C5D 113.0(6) . .
C15C C14C C5D 126.9(6) . .
C15C C14C C13C 120.0 . .
C14C C15C C16C 120.0 . .
C14C C15C C20C 120.0 . .
C16C C15C C20C 120.0 . .
C15C C16C C11C 120.0 . .
N17C C16C C11C 120.0 . .
N17C C16C C15C 120.0 . .
C18C N17C C16C 120.0 . .
N17C C18C C3B 112.2(6) . .
C19C C18C C3B 127.7(6) . .
C19C C18C N17C 120.0 . .
C18C C19C H19C 120.0 . .
C20C C19C C18C 120.0 . .
C20C C19C H19C 120.0 . .
C15C C20C H20C 120.0 . .
C19C C20C C15C 120.0 . .
C19C C20C H20C 120.0 . .
N2F C11G C16G 113.5(6) . .
C12G C11G N2F 126.0(7) . .
C12G C11G C16G 120.4(7) . .
C11G C12G H12G 120.8 . .
C11G C12G C13G 118.3(8) . .
C13G C12G H12G 120.8 . .
H13A C13D H13B 107.7 . .
C14D C13D H13A 108.8 . .
C14D C13D H13B 108.8 . .
C14D C13D C34C 113.8(8) . .
C34C C13D H13A 108.8 . .
C34C C13D H13B 108.8 . .
C12G C13G H13G 117.5 . .
C14G C13G C12G 124.9(7) . .
C14G C13G H13G 117.6 . .
H13D C13H H13E 107.2 . .
C14H C13H H13D 107.8 . .
C14H C13H H13E 107.8 . .
C34G C13H H13D 107.8 . .
C34G C13H H13E 107.8 . .
C34G C13H C14H 117.9(9) . .
O15D C14D O16D 124.8(15) . .
O15D C14D C13D 115.7(14) . .
O16D C14D C13D 119.2(15) . .
C13G C14G C5H 121.5(7) . .
C13G C14G C15G 116.4(6) . .
C15G C14G C5H 122.1(7) . .
O10 C14H O16H 121(2) . .
O10 C14H C13H 125(2) . .
O16H C14H C13H 113.4(14) . .
C14G C15G C16G 121.3(6) . .
C14G C15G C20G 123.3(6) . .
C16G C15G C20G 115.4(6) . .
N17G C16G C11G 117.9(6) . .
N17G C16G C15G 123.7(6) . .
C15G C16G C11G 118.3(6) . .
H17A C17D H17B 108.1 . .
C18D C17D H17A 109.5 . .
C18D C17D H17B 109.5 . .
C18D C17D C44C 110.8(6) . .
C44C C17D H17A 109.5 . .
C44C C17D H17B 109.5 . .
H17C C17H H17D 108.1 . .
C18H C17H H17C 109.6 . .
C18H C17H H17D 109.6 . .
C18H C17H C44G 110.3(6) . .
C44G C17H H17C 109.6 . .
C44G C17H H17D 109.6 . .
O19D C18D C17D 114.5(12) . .
O20D C18D O19D 125.6(10) . .
O20D C18D C17D 119.9(11) . .
N17G C18G C3F 115.3(5) . .
N17G C18G C19G 122.7(6) . .
C19G C18G C3F 121.9(6) . .
O19H C18H O20H 123.9(9) . .
O19H C18H C17H 120.5(10) . .
O20H C18H C17H 115.6(10) . .
C18G C19G H19G 120.4 . .
C20G C19G C18G 119.2(6) . .
C20G C19G H19G 120.4 . .
C15G C20G H20G 119.8 . .
C19G C20G C15G 120.4(6) . .
C19G C20G H20G 119.8 . .
C22C C21C N3B 125.7(4) . .
C22C C21C C26C 120.0 . .
C26C C21C N3B 114.1(4) . .
C21C C22C H22C 120.0 . .
C21C C22C C23C 120.0 . .
C23C C22C H22C 120.0 . .
C22C C23C H23C 120.0 . .
C24C C23C C22C 120.0 . .
C24C C23C H23C 120.0 . .
C23C C24C C9D 116.0(6) . .
C23C C24C C25C 120.0 . .
C25C C24C C9D 124.0(6) . .
C24C C25C C30C 120.0 . .
C26C C25C C24C 120.0 . .
C26C C25C C30C 120.0 . .
C25C C26C C21C 120.0 . .
N27C C26C C21C 120.0 . .
N27C C26C C25C 120.0 . .
C26C N27C C28C 120.0 . .
N27C C28C C4B 113.5(5) . .
C29C C28C C4B 126.5(5) . .
C29C C28C N27C 120.0 . .
C28C C29C H29C 120.0 . .
C28C C29C C30C 120.0 . .
C30C C29C H29C 120.0 . .
C25C C30C H30C 120.0 . .
C29C C30C C25C 120.0 . .
C29C C30C H30C 120.0 . .
H21A C21D H21B 108.2 . .
C22D C21D H21A 109.6 . .
C22D C21D H21B 109.7 . .
C54C C21D H21A 109.6 . .
C54C C21D H21B 109.7 . .
C54C C21D C22D 110.1(6) . .
C22G C21G N3F 127.7(2) . .
C22G C21G C26G 120.0 . .
C26G C21G N3F 111.6(2) . .
C21G C22G H22G 120.0 . .
C21G C22G C23G 120.0 . .
C23G C22G H22G 120.0 . .
C22G C23G H23G 120.0 . .
C24G C23G C22G 120.0 . .
C24G C23G H23G 120.0 . .
C23G C24G C9H 115.2(3) . .
C25G C24G C9H 124.7(3) . .
C25G C24G C23G 120.0 . .
C24G C25G C26G 120.0 . .
C24G C25G C30G 120.0 . .
C26G C25G C30G 120.0 . .
C25G C26G C21G 120.0 . .
N27G C26G C21G 120.0 . .
N27G C26G C25G 120.0 . .
C26G N27G C28G 120.0 . .
N27G C28G C4F 113.1(3) . .
N27G C28G C29G 120.0 . .
C29G C28G C4F 126.9(3) . .
C28G C29G H29G 120.0 . .
C30G C29G C28G 120.0 . .
C30G C29G H29G 120.0 . .
C25G C30G H30G 120.0 . .
C29G C30G C25G 120.0 . .
C29G C30G H30G 120.0 . .
H21C C21H H21D 108.0 . .
C22H C21H H21C 109.4 . .
C22H C21H H21D 109.4 . .
C22H C21H C54G 111.0(6) . .
C54G C21H H21C 109.4 . .
C54G C21H H21D 109.4 . .
O23D C22D C21D 115.4(12) . .
O24D C22D O23D 118.3(14) . .
O24D C22D C21D 124.1(13) . .
O23H C22H C21H 113.2(10) . .
O24H C22H O23H 129.3(11) . .
O24H C22H C21H 117.5(10) . .
H25A C25D H25B 107.8 . .
C26D C25D H25A 109.0 . .
C26D C25D H25B 109.0 . .
C26D C25D C64C 113.0(10) . .
C64C C25D H25A 109.0 . .
C64C C25D H25B 109.0 . .
H25C C25H H25D 107.6 . .
C26H C25H H25C 108.7 . .
C26H C25H H25D 108.7 . .
C64G C25H H25C 108.7 . .
C64G C25H H25D 108.7 . .
C64G C25H C26H 114.2(10) . .
O27D C26D O28D 111.4(14) . .
O27D C26D C25D 129.1(13) . .
O28D C26D C25D 118.9(14) . .
O27H C26H O28H 127.0(16) . .
O27H C26H C25H 117.0(12) . .
O28H C26H C25H 115.9(12) . .
C74C C29D C3 121(2) . .
H29A C29H H29B 107.6 . .
C30H C29H H29A 108.6 . .
C30H C29H H29B 108.6 . .
C74G C29H H29A 108.6 . .
C74G C29H H29B 108.6 . .
C74G C29H C30H 114.5(7) . .
O31H C30H O32H 122.5(8) . .
O31H C30H C29H 118.9(8) . .
O32H C30H C29H 118.5(8) . .
C32C C31C N4B 125.9(3) . .
C32C C31C C36C 120.0 . .
C36C C31C N4B 113.3(3) . .
C31C C32C H32C 120.0 . .
C33C C32C C31C 120.0 . .
C33C C32C H32C 120.0 . .
C32C C33C H33C 120.0 . .
C32C C33C C34C 120.0 . .
C34C C33C H33C 120.0 . .
C33C C34C C13D 119.6(5) . .
C33C C34C C35C 120.0 . .
C35C C34C C13D 120.4(5) . .
C34C C35C C40C 120.0 . .
C36C C35C C34C 120.0 . .
C36C C35C C40C 120.0 . .
C35C C36C C31C 120.0 . .
N37C C36C C31C 120.0 . .
N37C C36C C35C 120.0 . .
C38C N37C C36C 120.0 . .
N37C C38C C5B 114.6(4) . .
N37C C38C C39C 120.0 . .
C39C C38C C5B 125.3(4) . .
C38C C39C H39C 120.0 . .
C40C C39C C38C 120.0 . .
C40C C39C H39C 120.0 . .
C35C C40C H40C 120.0 . .
C39C C40C C35C 120.0 . .
C39C C40C H40C 120.0 . .
N4F C31G C32G 125.8(6) . .
N4F C31G C36G 114.7(5) . .
C32G C31G C36G 119.4(6) . .
C31G C32G H32G 120.6 . .
C33G C32G C31G 118.9(6) . .
C33G C32G H32G 120.6 . .
C32G C33G H33G 117.9 . .
C32G C33G C34G 124.3(6) . .
C34G C33G H33G 117.9 . .
C33G C34G C13H 120.3(7) . .
C33G C34G C35G 117.6(6) . .
C35G C34G C13H 122.1(7) . .
C36G C35G C34G 119.2(6) . .
C40G C35G C34G 123.2(6) . .
C40G C35G C36G 117.6(6) . .
N37G C36G C31G 116.9(5) . .
N37G C36G C35G 122.6(6) . .
C35G C36G C31G 120.5(6) . .
N37G C38G C5F 116.6(5) . .
N37G C38G C39G 123.2(6) . .
C39G C38G C5F 120.2(6) . .
C38G C39G H39G 121.0 . .
C40G C39G C38G 118.0(6) . .
C40G C39G H39G 121.0 . .
C35G C40G C39G 120.1(6) . .
C35G C40G H40G 119.9 . .
C39G C40G H40G 119.9 . .
C42C C41C N5B 126.9(3) . .
C42C C41C C46C 120.0 . .
C46C C41C N5B 112.7(3) . .
C41C C42C H42C 120.0 . .
C43C C42C C41C 120.0 . .
C43C C42C H42C 120.0 . .
C42C C43C H43C 120.0 . .
C44C C43C C42C 120.0 . .
C44C C43C H43C 120.0 . .
C43C C44C C17D 114.3(5) . .
C43C C44C C45C 120.0 . .
C45C C44C C17D 125.6(5) . .
C44C C45C C46C 120.0 . .
C44C C45C C50C 120.0 . .
C46C C45C C50C 120.0 . .
C45C C46C C41C 120.0 . .
N47C C46C C41C 120.0 . .
N47C C46C C45C 120.0 . .
C48C N47C C46C 120.0 . .
N47C C48C C6B 113.9(4) . .
N47C C48C C49C 120.0 . .
C49C C48C C6B 125.6(4) . .
C48C C49C H49C 120.0 . .
C48C C49C C50C 120.0 . .
C50C C49C H49C 120.0 . .
C45C C50C H50C 120.0 . .
C49C C50C C45C 120.0 . .
C49C C50C H50C 120.0 . .
N5F C41G C42G 125.8(6) . .
N5F C41G C46G 116.4(5) . .
C42G C41G C46G 117.6(5) . .
C41G C42G H42G 120.2 . .
C41G C42G C43G 119.6(7) . .
C43G C42G H42G 120.2 . .
C42G C43G H43G 118.7 . .
C44G C43G C42G 122.5(6) . .
C44G C43G H43G 118.8 . .
C43G C44G C17H 120.1(7) . .
C43G C44G C45G 119.3(6) . .
C45G C44G C17H 120.6(7) . .
C44G C45G C46G 118.2(6) . .
C50G C45G C44G 125.3(6) . .
C50G C45G C46G 116.5(6) . .
N47G C46G C41G 116.1(5) . .
N47G C46G C45G 121.5(6) . .
C41G C46G C45G 122.4(6) . .
N47G C48G C6F 116.4(5) . .
N47G C48G C49G 123.5(5) . .
C49G C48G C6F 120.1(6) . .
C48G C49G H49G 121.2 . .
C50G C49G C48G 117.6(6) . .
C50G C49G H49G 121.2 . .
C45G C50G H50G 118.9 . .
C49G C50G C45G 122.3(6) . .
C49G C50G H50G 118.9 . .
C52C C51C N6B 127.4(3) . .
C52C C51C C56C 120.0 . .
C56C C51C N6B 112.2(3) . .
C51C C52C H52C 120.0 . .
C51C C52C C53C 120.0 . .
C53C C52C H52C 120.0 . .
C52C C53C H53C 120.0 . .
C52C C53C C54C 120.0 . .
C54C C53C H53C 120.0 . .
C53C C54C C21D 113.1(4) . .
C55C C54C C21D 126.8(4) . .
C55C C54C C53C 120.0 . .
C54C C55C C56C 120.0 . .
C54C C55C C60C 120.0 . .
C56C C55C C60C 120.0 . .
C55C C56C C51C 120.0 . .
N57C C56C C51C 120.0 . .
N57C C56C C55C 120.0 . .
C58C N57C C56C 120.0 . .
N57C C58C C7B 113.9(3) . .
N57C C58C C59C 120.0 . .
C59C C58C C7B 125.9(3) . .
C58C C59C H59C 120.0 . .
C60C C59C C58C 120.0 . .
C60C C59C H59C 120.0 . .
C55C C60C H60C 120.0 . .
C59C C60C C55C 120.0 . .
C59C C60C H60C 120.0 . .
N6F C51G C56G 115.3(5) . .
C52G C51G N6F 125.4(6) . .
C52G C51G C56G 119.3(6) . .
C51G C52G H52G 120.1 . .
C51G C52G C53G 119.8(7) . .
C53G C52G H52G 120.1 . .
C52G C53G H53G 118.4 . .
C54G C53G C52G 123.2(7) . .
C54G C53G H53G 118.4 . .
C53G C54G C21H 120.6(6) . .
C53G C54G C55G 118.3(6) . .
C55G C54G C21H 121.1(7) . .
C54G C55G C56G 119.4(6) . .
C54G C55G C60G 124.7(6) . .
C60G C55G C56G 115.9(6) . .
N57G C56G C51G 117.6(5) . .
N57G C56G C55G 122.8(5) . .
C51G C56G C55G 119.6(5) . .
N57G C58G C7F 117.6(5) . .
N57G C58G C59G 124.4(6) . .
C59G C58G C7F 118.0(5) . .
C58G C59G H59G 121.1 . .
C60G C59G C58G 117.9(6) . .
C60G C59G H59G 121.1 . .
C55G C60G H60G 119.5 . .
C59G C60G C55G 121.1(6) . .
C59G C60G H60G 119.5 . .
C62C C61C N7B 126.1(2) . .
C62C C61C C66C 120.0 . .
C66C C61C N7B 113.7(2) . .
C61C C62C H62C 120.0 . .
C63C C62C C61C 120.0 . .
C63C C62C H62C 120.0 . .
C62C C63C H63C 120.0 . .
C64C C63C C62C 120.0 . .
C64C C63C H63C 120.0 . .
C63C C64C C25D 114.3(5) . .
C65C C64C C25D 125.0(5) . .
C65C C64C C63C 120.0 . .
C64C C65C C66C 120.0 . .
C64C C65C C70C 120.0 . .
C66C C65C C70C 120.0 . .
C65C C66C C61C 120.0 . .
N67C C66C C61C 120.0 . .
N67C C66C C65C 120.0 . .
C66C N67C C68C 120.0 . .
N67C C68C C8B 115.2(3) . .
C69C C68C C8B 124.6(3) . .
C69C C68C N67C 120.0 . .
C68C C69C H69C 120.0 . .
C68C C69C C70C 120.0 . .
C70C C69C H69C 120.0 . .
C65C C70C H70C 120.0 . .
C69C C70C C65C 120.0 . .
C69C C70C H70C 120.0 . .
N7F C61G C66G 115.8(5) . .
C62G C61G N7F 125.1(6) . .
C62G C61G C66G 119.1(5) . .
C61G C62G H62G 120.3 . .
C63G C62G C61G 119.4(6) . .
C63G C62G H62G 120.3 . .
C62G C63G H63G 118.2 . .
C62G C63G C64G 123.6(6) . .
C64G C63G H63G 118.2 . .
C63G C64G C25H 121.6(7) . .
C63G C64G C65G 117.6(5) . .
C65G C64G C25H 120.8(8) . .
C64G C65G C70G 124.2(6) . .
C66G C65G C64G 119.2(6) . .
C66G C65G C70G 116.4(6) . .
N67G C66G C61G 116.2(5) . .
N67G C66G C65G 122.9(6) . .
C65G C66G C61G 120.9(6) . .
N67G C68G C8F 116.5(5) . .
N67G C68G C69G 123.5(6) . .
C69G C68G C8F 120.0(5) . .
C68G C69G H69G 120.5 . .
C68G C69G C70G 119.1(6) . .
C70G C69G H69G 120.5 . .
C65G C70G H70G 120.0 . .
C69G C70G C65G 120.0(6) . .
C69G C70G H70G 120.0 . .
C72C C71C N8B 127.3(2) . .
C72C C71C C76C 120.0 . .
C76C C71C N8B 112.5(2) . .
C71C C72C H72C 120.0 . .
C71C C72C C73C 120.0 . .
C73C C72C H72C 120.0 . .
C72C C73C H73C 120.0 . .
C74C C73C C72C 120.0 . .
C74C C73C H73C 120.0 . .
C73C C74C C29D 119.0(7) . .
C73C C74C C75C 120.0 . .
C75C C74C C29D 121.0(6) . .
C74C C75C C80C 120.0 . .
C76C C75C C74C 120.0 . .
C76C C75C C80C 120.0 . .
C75C C76C C71C 120.0 . .
N77C C76C C71C 120.0 . .
N77C C76C C75C 120.0 . .
C76C N77C C78C 120.0 . .
N77C C78C C9B 114.3(3) . .
C79C C78C C9B 125.3(3) . .
C79C C78C N77C 120.0 . .
C78C C79C H79C 120.0 . .
C78C C79C C80C 120.0 . .
C80C C79C H79C 120.0 . .
C75C C80C H80C 120.0 . .
C79C C80C C75C 120.0 . .
C79C C80C H80C 120.0 . .
N8F C71G C72G 124.8(5) . .
N8F C71G C76G 115.9(5) . .
C72G C71G C76G 119.2(6) . .
C71G C72G H72G 119.6 . .
C73G C72G C71G 120.7(6) . .
C73G C72G H72G 119.6 . .
C72G C73G H73G 119.5 . .
C74G C73G C72G 121.0(6) . .
C74G C73G H73G 119.5 . .
C73G C74G C29H 120.1(6) . .
C73G C74G C75G 120.7(6) . .
C75G C74G C29H 119.2(7) . .
C74G C75G C76G 119.4(6) . .
C74G C75G C80G 125.4(6) . .
C80G C75G C76G 115.2(6) . .
N77G C76G C71G 117.7(5) . .
N77G C76G C75G 123.5(5) . .
C71G C76G C75G 118.8(5) . .
N77G C78G C9F 118.6(5) . .
N77G C78G C79G 121.1(5) . .
C79G C78G C9F 120.2(5) . .
C78G C79G H79G 119.3 . .
C80G C79G C78G 121.4(6) . .
C80G C79G H79G 119.3 . .
C75G C80G H80G 119.7 . .
C79G C80G C75G 120.6(6) . .
C79G C80G H80G 119.7 . .
O71W Ca16 O0AA 79.1(9) . .
O2 Ca16 O71W 102.6(9) . .
O2 Ca16 O0AA 176.2(10) . .
O4 Ca16 O71W 99.1(11) . .
O4 Ca16 O2 120.9(10) . .
O4 Ca16 O0AA 61.8(10) . .
O92W O7 Ca1A 108.8(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca00 Ca00 3.935(6) 5_676
Ca00 O7D 2.512(9) 5_676
Ca00 O8D 2.350(12) .
Ca00 O8D 2.558(11) 5_676
Ca00 O84W 1.99(2) .
Ca00 O85W 2.480(15) .
Ca00 O86W 2.473(17) .
Ca00 O87W 2.618(19) .
Ca00 C6D 2.893(14) 5_676
Ca0A O8F 2.770(7) 8_665
Ca0A O18W 2.813(11) .
Ca0A O19W 2.695(9) .
Ca01 Ca03 3.991(2) .
Ca01 O00U 2.364(5) .
Ca01 O7H 2.473(5) 6_556
Ca01 O8H 2.474(6) 6_556
Ca01 O12H 2.367(5) .
Ca01 O28W 2.371(5) .
Ca01 O29W 2.341(5) .
Ca01 O30W 2.338(5) .
Ca01 C6H 2.834(8) 6_556
Ca1A O1B 2.389(7) .
Ca1A O5AA 2.510(7) .
Ca1A O11D 2.43(2) .
Ca1A O16 2.337(16) .
Ca1A O59W 2.455(7) .
Ca1A O60W 2.389(12) .
Ca1A O92W 2.728(16) .
Ca1A O7 2.21(2) .
Ca02 O7F 2.392(5) 8_665
Ca02 O9B 2.368(4) .
Ca02 O24D 2.318(8) .
Ca02 O36W 2.455(14) .
Ca02 O37W 2.400(5) .
Ca02 O38W 2.250(14) .
Ca02 O39W 2.394(16) .
Ca02 O40W 2.403(8) .
Ca03 O7H 2.396(6) 6_556
Ca03 O11H 2.530(5) .
Ca03 O12H 2.468(5) .
Ca03 O23W 2.385(6) .
Ca03 O24W 2.407(7) .
Ca03 O32H 2.347(7) .
Ca03 C10H 2.868(6) .
Ca04 O8B 2.321(5) .
Ca04 O9F 2.253(5) .
Ca04 O19W 2.384(7) .
Ca04 O20D 2.254(8) .
Ca04 O24H 2.286(9) .
Ca04 O34W 2.378(9) .
O1B C1B 1.203(11) .
O1F C1F 1.231(10) .
O2B C2B 1.264(9) .
O2E C1E 1.57(2) .
O2E C3E 1.346(16) .
O2F C2F 1.225(10) .
O3B C3B 1.224(11) .
O3D C2D 1.214(13) .
O3DA C3A 1.372(17) .
O3DA C7 1.467(19) .
O3F C3F 1.256(7) .
O3H C2H 1.292(16) .
O4B C4B 1.222(10) .
O4D C2D 1.213(13) .
O4F C4F 1.225(7) .
O4H C2H 1.274(17) .
O5A C4A 1.472(17) .
O5A C6A 1.409(13) .
O5B C5B 1.203(9) .
O5E C4E 1.449(12) .
O5E C6E 1.471(15) .
O5F C5F 1.211(7) .
O6B C6B 1.252(9) .
O6F C6F 1.230(7) .
O7B C7B 1.249(8) .
O7D Ca00 2.512(9) 5_676
O7D C6D 1.217(13) .
O7F Ca02 2.392(5) 8_655
O7F C7F 1.201(7) .
O7H Ca01 2.473(5) 6_656
O7H Ca03 2.396(6) 6_656
O7H C6H 1.259(9) .
O8A C7A 1.373(12) .
O8A C9A 1.404(11) .
O8B C8B 1.226(8) .
O8D Ca00 2.559(11) 5_676
O8D C6D 1.233(16) .
O8E C7E 1.395(11) .
O8E C9E 1.413(10) .
O8F Ca0A 2.770(7) 8_655
O8F C8F 1.225(7) .
O8H Ca01 2.474(6) 6_656
O8H C6H 1.259(10) .
O9B C9B 1.227(8) .
O9F C9F 1.227(8) .
O10 C14H 1.044(17) .
O10B C9B 1.327(8) .
O10F C9F 1.258(8) .
O11D C10D 1.29(2) .
O11H C10H 1.243(8) .
O12D C10D 1.24(2) .
O12H C10H 1.242(8) .
O15D C14D 1.197(17) .
O16D C14D 1.250(16) .
O16H C14H 1.25(2) .
O19D C18D 1.278(14) .
O19H C18H 1.170(11) .
O20D C18D 1.231(13) .
O20H C18H 1.280(13) .
O23D C22D 1.353(18) .
O23H C22H 1.276(13) .
O24D C22D 1.089(13) .
O24H C22H 1.147(12) .
O27D C26D 1.259(17) .
O27H C26H 1.127(14) .
O28D C26D 1.362(14) .
O28H C26H 1.242(17) .
O31H C30H 1.257(10) .
O32H C30H 1.277(10) .
O36W O38W 1.83(3) .
O38W O39W 1.59(3) .
O92W O7 1.04(2) .
N1B H1B 0.8600 .
N1B C1B 1.374(12) .
N1B C1C 1.456(10) .
N1F H1F 0.8600 .
N1F C1F 1.352(11) .
N1F C1G 1.454(8) .
N2B H2B 0.8600 .
N2B C2B 1.354(10) .
N2B C11C 1.429(7) .
N2F H2F 0.8600 .
N2F C2F 1.390(10) .
N2F C11G 1.404(9) .
N3B H3B 0.8600 .
N3B C3B 1.328(13) .
N3B C21C 1.431(9) .
N3F H3F 0.8600 .
N3F C3F 1.334(8) .
N3F C21G 1.432(5) .
N4B H4B 0.8600 .
N4B C4B 1.371(11) .
N4B C31C 1.410(6) .
N4F H4F 0.8600 .
N4F C4F 1.336(8) .
N4F C31G 1.382(8) .
N5B H5B 0.8600 .
N5B C5B 1.371(10) .
N5B C41C 1.413(7) .
N5F H5F 0.8600 .
N5F C5F 1.343(8) .
N5F C41G 1.380(8) .
N6B H6B 0.8600 .
N6B C6B 1.344(10) .
N6B C51C 1.426(7) .
N6F H6F 0.8600 .
N6F C6F 1.343(8) .
N6F C51G 1.381(8) .
N7B H7B 0.8600 .
N7B C7B 1.340(8) .
N7B C61C 1.412(6) .
N7F H7F 0.8600 .
N7F C7F 1.376(8) .
N7F C61G 1.397(8) .
N8B H8B 0.8600 .
N8B C8B 1.392(10) .
N8B C71C 1.403(7) .
N8F H8F 0.8600 .
N8F C8F 1.384(8) .
N8F C71G 1.404(8) .
N17G C16G 1.348(8) .
N17G C18G 1.305(8) .
N37G C36G 1.335(8) .
N37G C38G 1.330(8) .
N47G C46G 1.389(8) .
N47G C48G 1.317(8) .
N57G C56G 1.351(8) .
N57G C58G 1.323(8) .
N67G C66G 1.366(8) .
N67G C68G 1.328(7) .
N77G C76G 1.349(8) .
N77G C78G 1.345(7) .
C1B C9A 1.514(16) .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C H2C 0.9300 .
C2C C3C 1.3900 .
C3C H3C 0.9300 .
C3C C4C 1.3900 .
C4C C5C 1.3900 .
C4C C1D 1.593(14) .
C5C C6C 1.3900 .
C5C C10C 1.3900 .
C6C N7C 1.3900 .
N7C C8C 1.3900 .
C8C C9C 1.3900 .
C8C C2B 1.405(9) .
C9C H9C 0.9300 .
C9C C10C 1.3900 .
C10C H10C 0.9300 .
C1D H1DA 0.9700 .
C1D H1DB 0.9700 .
C1D C2D 1.559(15) .
C1E H1EA 0.9600 .
C1E H1EB 0.9600 .
C1E H1EC 0.9600 .
C1F C9E 1.515(13) .
C1G C2G 1.3900 .
C1G C6G 1.3900 .
C2G H2G 0.9300 .
C2G C3G 1.3900 .
C3G H3G 0.9300 .
C3G C4G 1.3900 .
C4G C5G 1.3900 .
C4G C1H 1.560(10) .
C5G C6G 1.3900 .
C5G C10G 1.3900 .
C6G N7G 1.3900 .
N7G C8G 1.3900 .
C8G C9G 1.3900 .
C8G C2F 1.419(9) .
C9G H9G 0.9300 .
C9G C10G 1.3900 .
C10G H10G 0.9300 .
C1H H1HA 0.9700 .
C1H H1HB 0.9700 .
C1H C2H 1.517(13) .
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C3A C4A 1.61(2) .
C3B C18C 1.459(11) .
C3E H3EA 0.9700 .
C3E H3EB 0.9700 .
C3E C4E 1.485(17) .
C3F C18G 1.485(9) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
C4B C28C 1.464(8) .
C4E H4EA 0.9700 .
C4E H4EB 0.9700 .
C4F C28G 1.481(6) .
C5B C38C 1.430(8) .
C5D H5DA 0.9700 .
C5D H5DB 0.9700 .
C5D C6D 1.539(17) .
C5D C14C 1.582(11) .
C5F C38G 1.526(9) .
C5H H5HA 0.9700 .
C5H H5HB 0.9700 .
C5H C6H 1.515(12) .
C5H C14G 1.507(10) .
C6A H6AA 0.9700 .
C6A H6AB 0.9700 .
C6A C7A 1.429(14) .
C6B C48C 1.463(9) .
C6D Ca00 2.893(14) 5_676
C6E H6EA 0.9700 .
C6E H6EB 0.9700 .
C6E C7E 1.464(15) .
C6F C48G 1.507(9) .
C6H Ca01 2.834(8) 6_656
C7 H7A 0.9600 .
C7 H7C 0.9600 .
C7 H7D 0.9600 .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C7B C58C 1.467(7) .
C7E H7EA 0.9700 .
C7E H7EB 0.9700 .
C7F C58G 1.516(9) .
C8B C68C 1.424(9) .
C8F C68G 1.478(9) .
C9A H9AA 0.9700 .
C9A H9AB 0.9700 .
C9B C78C 1.431(7) .
C9D H9DA 0.9700 .
C9D H9DB 0.9700 .
C9D C10D 1.516(16) .
C9D C24C 1.590(11) .
C9E H9EA 0.9700 .
C9E H9EB 0.9700 .
C9F C78G 1.499(9) .
C9H H9HA 0.9700 .
C9H H9HB 0.9700 .
C9H C10H 1.523(9) .
C9H C24G 1.545(7) .
C11C C12C 1.3900 .
C11C C16C 1.3900 .
C12C H12C 0.9300 .
C12C C13C 1.3900 .
C13C H13C 0.9300 .
C13C C14C 1.3900 .
C14C C15C 1.3900 .
C15C C16C 1.3900 .
C15C C20C 1.3900 .
C16C N17C 1.3900 .
N17C C18C 1.3900 .
C18C C19C 1.3900 .
C19C H19C 0.9300 .
C19C C20C 1.3900 .
C20C H20C 0.9300 .
C11G C12G 1.345(10) .
C11G C16G 1.455(10) .
C12G H12G 0.9300 .
C12G C13G 1.421(12) .
C13D H13A 0.9700 .
C13D H13B 0.9700 .
C13D C14D 1.547(19) .
C13D C34C 1.561(10) .
C13G H13G 0.9300 .
C13G C14G 1.380(12) .
C13H H13D 0.9700 .
C13H H13E 0.9700 .
C13H C14H 1.483(15) .
C13H C34G 1.482(13) .
C14G C15G 1.401(10) .
C15G C16G 1.430(10) .
C15G C20G 1.433(10) .
C17D H17A 0.9700 .
C17D H17B 0.9700 .
C17D C18D 1.512(14) .
C17D C44C 1.567(8) .
C17H H17C 0.9700 .
C17H H17D 0.9700 .
C17H C18H 1.549(11) .
C17H C44G 1.570(11) .
C18G C19G 1.440(9) .
C19G H19G 0.9300 .
C19G C20G 1.335(10) .
C20G H20G 0.9300 .
C21C C22C 1.3900 .
C21C C26C 1.3900 .
C22C H22C 0.9300 .
C22C C23C 1.3900 .
C23C H23C 0.9300 .
C23C C24C 1.3900 .
C24C C25C 1.3900 .
C25C C26C 1.3900 .
C25C C30C 1.3900 .
C26C N27C 1.3900 .
N27C C28C 1.3900 .
C28C C29C 1.3900 .
C29C H29C 0.9300 .
C29C C30C 1.3900 .
C30C H30C 0.9300 .
C21D H21A 0.9700 .
C21D H21B 0.9700 .
C21D C22D 1.542(16) .
C21D C54C 1.531(8) .
C21G C22G 1.3900 .
C21G C26G 1.3900 .
C22G H22G 0.9300 .
C22G C23G 1.3900 .
C23G H23G 0.9300 .
C23G C24G 1.3900 .
C24G C25G 1.3900 .
C25G C26G 1.3900 .
C25G C30G 1.3900 .
C26G N27G 1.3900 .
N27G C28G 1.3900 .
C28G C29G 1.3900 .
C29G H29G 0.9300 .
C29G C30G 1.3900 .
C30G H30G 0.9300 .
C21H H21C 0.9700 .
C21H H21D 0.9700 .
C21H C22H 1.522(12) .
C21H C54G 1.530(11) .
C25D H25A 0.9700 .
C25D H25B 0.9700 .
C25D C26D 1.350(18) .
C25D C64C 1.589(9) .
C25H H25C 0.9700 .
C25H H25D 0.9700 .
C25H C26H 1.539(19) .
C25H C64G 1.505(10) .
C29D C74C 1.614(14) .
C29D C3 1.78(6) .
C29H H29A 0.9700 .
C29H H29B 0.9700 .
C29H C30H 1.536(11) .
C29H C74G 1.551(11) .
C31C C32C 1.3900 .
C31C C36C 1.3900 .
C32C H32C 0.9300 .
C32C C33C 1.3900 .
C33C H33C 0.9300 .
C33C C34C 1.3900 .
C34C C35C 1.3900 .
C35C C36C 1.3900 .
C35C C40C 1.3900 .
C36C N37C 1.3900 .
N37C C38C 1.3900 .
C38C C39C 1.3900 .
C39C H39C 0.9300 .
C39C C40C 1.3900 .
C40C H40C 0.9300 .
C31G C32G 1.416(9) .
C31G C36G 1.439(9) .
C32G H32G 0.9300 .
C32G C33G 1.385(11) .
C33G H33G 0.9300 .
C33G C34G 1.416(12) .
C34G C35G 1.434(10) .
C35G C36G 1.436(9) .
C35G C40G 1.375(11) .
C38G C39G 1.412(9) .
C39G H39G 0.9300 .
C39G C40G 1.385(10) .
C40G H40G 0.9300 .
C41C C42C 1.3900 .
C41C C46C 1.3900 .
C42C H42C 0.9300 .
C42C C43C 1.3900 .
C43C H43C 0.9300 .
C43C C44C 1.3900 .
C44C C45C 1.3900 .
C45C C46C 1.3900 .
C45C C50C 1.3900 .
C46C N47C 1.3900 .
N47C C48C 1.3900 .
C48C C49C 1.3900 .
C49C H49C 0.9300 .
C49C C50C 1.3900 .
C50C H50C 0.9300 .
C41G C42G 1.392(9) .
C41G C46G 1.400(9) .
C42G H42G 0.9300 .
C42G C43G 1.416(11) .
C43G H43G 0.9300 .
C43G C44G 1.358(11) .
C44G C45G 1.402(11) .
C45G C46G 1.421(9) .
C45G C50G 1.392(10) .
C48G C49G 1.405(9) .
C49G H49G 0.9300 .
C49G C50G 1.368(10) .
C50G H50G 0.9300 .
C51C C52C 1.3900 .
C51C C56C 1.3900 .
C52C H52C 0.9300 .
C52C C53C 1.3900 .
C53C H53C 0.9300 .
C53C C54C 1.3900 .
C54C C55C 1.3900 .
C55C C56C 1.3900 .
C55C C60C 1.3900 .
C56C N57C 1.3900 .
N57C C58C 1.3900 .
C58C C59C 1.3900 .
C59C H59C 0.9300 .
C59C C60C 1.3900 .
C60C H60C 0.9300 .
C51G C52G 1.354(9) .
C51G C56G 1.438(9) .
C52G H52G 0.9300 .
C52G C53G 1.428(11) .
C53G H53G 0.9300 .
C53G C54G 1.352(11) .
C54G C55G 1.424(10) .
C55G C56G 1.432(9) .
C55G C60G 1.409(10) .
C58G C59G 1.393(9) .
C59G H59G 0.9300 .
C59G C60G 1.364(10) .
C60G H60G 0.9300 .
C61C C62C 1.3900 .
C61C C66C 1.3900 .
C62C H62C 0.9300 .
C62C C63C 1.3900 .
C63C H63C 0.9300 .
C63C C64C 1.3900 .
C64C C65C 1.3900 .
C65C C66C 1.3900 .
C65C C70C 1.3900 .
C66C N67C 1.3900 .
N67C C68C 1.3900 .
C68C C69C 1.3900 .
C69C H69C 0.9300 .
C69C C70C 1.3900 .
C70C H70C 0.9300 .
C61G C62G 1.383(9) .
C61G C66G 1.423(9) .
C62G H62G 0.9300 .
C62G C63G 1.391(10) .
C63G H63G 0.9300 .
C63G C64G 1.384(11) .
C64G C65G 1.431(11) .
C65G C66G 1.402(9) .
C65G C70G 1.419(10) .
C68G C69G 1.375(9) .
C69G H69G 0.9300 .
C69G C70G 1.375(10) .
C70G H70G 0.9300 .
C71C C72C 1.3900 .
C71C C76C 1.3900 .
C72C H72C 0.9300 .
C72C C73C 1.3900 .
C73C H73C 0.9300 .
C73C C74C 1.3900 .
C74C C75C 1.3900 .
C75C C76C 1.3900 .
C75C C80C 1.3900 .
C76C N77C 1.3900 .
N77C C78C 1.3900 .
C78C C79C 1.3900 .
C79C H79C 0.9300 .
C79C C80C 1.3900 .
C80C H80C 0.9300 .
C71G C72G 1.394(9) .
C71G C76G 1.416(9) .
C72G H72G 0.9300 .
C72G C73G 1.396(10) .
C73G H73G 0.9300 .
C73G C74G 1.358(10) .
C74G C75G 1.397(10) .
C75G C76G 1.442(9) .
C75G C80G 1.405(10) .
C78G C79G 1.395(9) .
C79G H79G 0.9300 .
C79G C80G 1.341(10) .
C80G H80G 0.9300 .
Ca16 O71W 2.42(3) .
Ca16 O2 2.39(2) .
Ca16 O0AA 2.56(3) .
Ca16 O4 2.27(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ca00 O7D C6D O8D 15.7(18) 5_676 .
Ca00 O7D C6D C5D -171.1(13) 5_676 .
Ca00 O8D C6D Ca00 -176(5) . 5_676
Ca00 O8D C6D O7D -15.4(18) 5_676 .
Ca00 O8D C6D O7D 169(3) . .
Ca00 O8D C6D C5D -5(5) . .
Ca00 O8D C6D C5D 171.0(12) 5_676 .
Ca0A O8F C8F N8F 123.0(18) 8_655 .
Ca0A O8F C8F C68G -58(2) 8_655 .
Ca01 O7H C6H O8H -6.9(7) 6_656 .
Ca01 O7H C6H C5H 172.7(5) 6_656 .
Ca01 O8H C6H O7H 6.9(7) 6_656 .
Ca01 O8H C6H C5H -172.7(6) 6_656 .
Ca01 O12H C10H Ca03 164.3(11) . .
Ca01 O12H C10H O11H 159.9(8) . .
Ca01 O12H C10H C9H -23.7(14) . .
Ca1A O1B C1B N1B 175.0(10) . .
Ca1A O1B C1B C9A -2(2) . .
Ca1A O11D C10D O12D 149(2) . .
Ca1A O11D C10D C9D -32(3) . .
Ca02 O7F C7F N7F -89.6(7) 8_655 .
Ca02 O7F C7F C58G 85.4(6) 8_655 .
Ca02 O24D C22D O23D -9(2) . .
Ca02 O24D C22D C21D 153.7(10) . .
Ca02 O36W O38W O39W 69.0(9) . .
Ca03 O7H C6H Ca01 -154.7(11) 6_656 6_656
Ca03 O7H C6H O8H -161.6(7) 6_656 .
Ca03 O7H C6H C5H 18.1(15) 6_656 .
Ca03 O11H C10H O12H 4.3(6) . .
Ca03 O11H C10H C9H -172.0(5) . .
Ca03 O12H C10H O11H -4.5(7) . .
Ca03 O12H C10H C9H 172.0(5) . .
Ca03 O32H C30H O31H -17.1(14) . .
Ca03 O32H C30H C29H 162.4(6) . .
Ca04 O8B C8B N8B 131(2) . .
Ca04 O8B C8B C68C -50(2) . .
Ca04 O9F C9F O10F -8(3) . .
Ca04 O9F C9F C78G 173(2) . .
Ca04 O20D C18D O19D -37.7(15) . .
Ca04 O20D C18D C17D 141.8(9) . .
Ca04 O24H C22H O23H 96(3) . .
Ca04 O24H C22H C21H -87(3) . .
O1B C1B C9A O8A -170.5(8) . .
O1F C1F C9E O8E 173.0(7) . .
O2E C3E C4E O5E 57.5(15) . .
O3B C3B C18C N17C -159.9(5) . .
O3B C3B C18C C19C 23.0(8) . .
O3DA C3A C4A O5A -80.3(17) . .
O3F C3F C18G N17G 155.9(5) . .
O3F C3F C18G C19G -21.4(8) . .
O4B C4B C28C N27C -165.5(5) . .
O4B C4B C28C C29C 16.6(8) . .
O4F C4F C28G N27G 167.4(4) . .
O4F C4F C28G C29G -15.1(7) . .
O5A C6A C7A O8A -172.0(6) . .
O5B C5B C38C N37C -167.9(5) . .
O5B C5B C38C C39C 15.3(8) . .
O5E C6E C7E O8E 69.7(10) . .
O5F C5F C38G N37G 160.5(5) . .
O5F C5F C38G C39G -17.9(8) . .
O6B C6B C48C N47C -164.7(5) . .
O6B C6B C48C C49C 23.2(7) . .
O6F C6F C48G N47G 167.5(5) . .
O6F C6F C48G C49G -11.9(8) . .
O7B C7B C58C N57C -165.9(4) . .
O7B C7B C58C C59C 19.8(6) . .
O7F C7F C58G N57G -178.6(5) . .
O7F C7F C58G C59G 0.4(8) . .
O8B C8B C68C N67C -170.9(4) . .
O8B C8B C68C C69C 13.9(7) . .
O8F C8F C68G N67G 162.4(5) . .
O8F C8F C68G C69G -18.6(8) . .
O9B C9B C78C N77C 178.6(4) . .
O9B C9B C78C C79C 5.9(7) . .
O9F C9F C78G N77G 177.2(5) . .
O9F C9F C78G C79G 1.1(8) . .
O10B C9B C78C N77C -2.4(5) . .
O10B C9B C78C C79C -175.2(3) . .
O10F C9F C78G N77G -2.0(8) . .
O10F C9F C78G C79G -178.1(5) . .
O36W O38W O39W Ca02 -67.8(8) . .
N1B C1B C9A O8A 12.4(10) . .
N1B C1C C2C C3C 169.4(5) . .
N1B C1C C6C C5C -170.8(4) . .
N1B C1C C6C N7C 9.2(4) . .
N1F C1F C9E O8E -8.3(9) . .
N1F C1G C2G C3G -172.0(4) . .
N1F C1G C6G C5G 172.7(4) . .
N1F C1G C6G N7G -7.3(4) . .
N2B C11C C12C C13C 171.3(4) . .
N2B C11C C16C C15C -172.4(3) . .
N2B C11C C16C N17C 7.6(3) . .
N2F C11G C12G C13G -174.7(6) . .
N2F C11G C16G N17G -4.9(7) . .
N2F C11G C16G C15G 171.8(5) . .
N3B C3B C18C N17C 17.6(7) . .
N3B C3B C18C C19C -159.5(5) . .
N3B C21C C22C C23C 173.7(4) . .
N3B C21C C26C C25C -174.4(4) . .
N3B C21C C26C N27C 5.6(4) . .
N3F C3F C18G N17G -23.9(7) . .
N3F C3F C18G C19G 158.8(5) . .
N3F C21G C22G C23G -169.5(3) . .
N3F C21G C26G C25G 171.1(3) . .
N3F C21G C26G N27G -8.9(3) . .
N4B C4B C28C N27C 13.1(6) . .
N4B C4B C28C C29C -164.9(4) . .
N4B C31C C32C C33C 169.5(4) . .
N4B C31C C36C C35C -170.8(3) . .
N4B C31C C36C N37C 9.2(3) . .
N4F C4F C28G N27G -11.5(5) . .
N4F C4F C28G C29G 166.0(3) . .
N4F C31G C32G C33G -174.9(6) . .
N4F C31G C36G N37G -5.4(7) . .
N4F C31G C36G C35G 174.3(5) . .
N5B C5B C38C N37C 11.2(6) . .
N5B C5B C38C C39C -165.6(4) . .
N5B C41C C42C C43C 172.6(4) . .
N5B C41C C46C C45C -173.6(3) . .
N5B C41C C46C N47C 6.4(3) . .
N5F C5F C38G N37G -18.1(6) . .
N5F C5F C38G C39G 163.5(5) . .
N5F C41G C42G C43G -173.1(6) . .
N5F C41G C46G N47G -8.5(7) . .
N5F C41G C46G C45G 170.5(5) . .
N6B C6B C48C N47C 12.1(6) . .
N6B C6B C48C C49C -160.0(4) . .
N6B C51C C52C C53C 171.7(4) . .
N6B C51C C56C C55C -172.9(3) . .
N6B C51C C56C N57C 7.1(3) . .
N6F C6F C48G N47G -12.8(7) . .
N6F C6F C48G C49G 167.8(5) . .
N6F C51G C52G C53G -175.1(6) . .
N6F C51G C56G N57G -4.0(7) . .
N6F C51G C56G C55G 174.4(5) . .
N7B C7B C58C N57C 15.2(5) . .
N7B C7B C58C C59C -159.1(3) . .
N7B C61C C62C C63C 174.4(4) . .
N7B C61C C66C C65C -175.0(3) . .
N7B C61C C66C N67C 5.0(3) . .
N7F C7F C58G N57G -3.0(7) . .
N7F C7F C58G C59G 176.0(5) . .
N7F C61G C62G C63G -178.3(6) . .
N7F C61G C66G N67G -4.6(7) . .
N7F C61G C66G C65G 174.2(5) . .
N8B C8B C68C N67C 7.9(6) . .
N8B C8B C68C C69C -167.4(4) . .
N8B C71C C72C C73C 174.2(4) . .
N8B C71C C76C C75C -175.0(3) . .
N8B C71C C76C N77C 5.0(3) . .
N8F C8F C68G N67G -18.9(7) . .
N8F C8F C68G C69G 160.2(5) . .
N8F C71G C72G C73G -173.9(6) . .
N8F C71G C76G N77G -4.6(7) . .
N8F C71G C76G C75G 175.3(5) . .
N17G C18G C19G C20G 3.7(9) . .
N37G C38G C39G C40G 5.1(9) . .
N47G C48G C49G C50G 1.3(9) . .
N57G C58G C59G C60G 3.8(9) . .
N67G C68G C69G C70G 1.5(8) . .
N77G C78G C79G C80G 2.0(9) . .
C1B N1B C1C C2C 5.0(9) . .
C1B N1B C1C C6C 175.0(6) . .
C1C N1B C1B O1B 0.3(12) . .
C1C N1B C1B C9A 177.4(6) . .
C1C C2C C3C C4C 0.0 . .
C1C C6C N7C C8C 180.0 . .
C2C C1C C6C C5C 0.0 . .
C2C C1C C6C N7C 180.0 . .
C2C C3C C4C C5C 0.0 . .
C2C C3C C4C C1D 172.9(5) . .
C3C C4C C5C C6C 0.0 . .
C3C C4C C5C C10C 180.0 . .
C3C C4C C1D C2D 92.4(9) . .
C4C C5C C6C C1C 0.0 . .
C4C C5C C6C N7C 180.0 . .
C4C C5C C10C C9C 180.0 . .
C4C C1D C2D O3D -90.8(11) . .
C4C C1D C2D O4D 91.1(13) . .
C5C C4C C1D C2D -95.1(9) . .
C5C C6C N7C C8C 0.0 . .
C6C C1C C2C C3C 0.0 . .
C6C C5C C10C C9C 0.0 . .
C6C N7C C8C C9C 0.0 . .
C6C N7C C8C C2B -171.1(4) . .
N7C C8C C9C C10C 0.0 . .
N7C C8C C2B O2B -161.2(5) . .
N7C C8C C2B N2B 18.7(7) . .
C8C C9C C10C C5C 0.0 . .
C9C C8C C2B O2B 28.3(8) . .
C9C C8C C2B N2B -151.9(5) . .
C10C C5C C6C C1C 180.0 . .
C10C C5C C6C N7C 0.0 . .
C1D C4C C5C C6C -172.1(5) . .
C1D C4C C5C C10C 7.9(5) . .
C1E O2E C3E C4E 179.2(15) . .
C1F N1F C1G C2G -3.8(8) . .
C1F N1F C1G C6G -176.2(5) . .
C1G N1F C1F O1F 0.7(11) . .
C1G N1F C1F C9E -177.9(5) . .
C1G C2G C3G C4G 0.0 . .
C1G C6G N7G C8G 180.0 . .
C2G C1G C6G C5G 0.0 . .
C2G C1G C6G N7G 180.0 . .
C2G C3G C4G C5G 0.0 . .
C2G C3G C4G C1H 176.5(5) . .
C3G C4G C5G C6G 0.0 . .
C3G C4G C5G C10G 180.0 . .
C3G C4G C1H C2H 108.8(10) . .
C4G C5G C6G C1G 0.0 . .
C4G C5G C6G N7G 180.0 . .
C4G C5G C10G C9G 180.0 . .
C4G C1H C2H O3H -43.4(15) . .
C4G C1H C2H O4H 129.6(12) . .
C5G C4G C1H C2H -74.9(11) . .
C5G C6G N7G C8G 0.0 . .
C6G C1G C2G C3G 0.0 . .
C6G C5G C10G C9G 0.0 . .
C6G N7G C8G C9G 0.0 . .
C6G N7G C8G C2F 176.3(4) . .
N7G C8G C9G C10G 0.0 . .
N7G C8G C2F O2F 160.4(5) . .
N7G C8G C2F N2F -17.3(6) . .
C8G C9G C10G C5G 0.0 . .
C9G C8G C2F O2F -23.4(8) . .
C9G C8G C2F N2F 158.9(4) . .
C10G C5G C6G C1G 180.0 . .
C10G C5G C6G N7G 0.0 . .
C1H C4G C5G C6G -176.1(6) . .
C1H C4G C5G C10G 3.9(6) . .
C2B N2B C11C C12C 6.6(8) . .
C2B N2B C11C C16C 178.4(6) . .
C2B C8C C9C C10C 170.1(5) . .
C2F N2F C11G C12G -2.0(10) . .
C2F N2F C11G C16G -179.5(6) . .
C2F C8G C9G C10G -176.0(4) . .
C3B N3B C21C C22C 6.2(9) . .
C3B N3B C21C C26C -179.8(6) . .
C3B C18C C19C C20C 176.9(5) . .
C3F N3F C21G C22G 4.1(7) . .
C3F N3F C21G C26G -166.1(5) . .
C3F C18G C19G C20G -179.2(5) . .
C4A O5A C6A C7A -179.4(8) . .
C4B N4B C31C C32C 11.8(7) . .
C4B N4B C31C C36C -178.1(5) . .
C4B C28C C29C C30C 177.9(4) . .
C4E O5E C6E C7E 164.5(8) . .
C4F N4F C31G C32G -4.2(9) . .
C4F N4F C31G C36G 178.2(5) . .
C4F C28G C29G C30G -177.4(3) . .
C5B N5B C41C C42C 8.4(7) . .
C5B N5B C41C C46C -178.6(5) . .
C5B C38C C39C C40C 176.7(4) . .
C5D C14C C15C C16C 176.2(5) . .
C5D C14C C15C C20C -3.8(5) . .
C5F N5F C41G C42G -1.1(9) . .
C5F N5F C41G C46G -176.7(5) . .
C5F C38G C39G C40G -176.6(6) . .
C5H C14G C15G C16G 178.6(6) . .
C5H C14G C15G C20G -2.0(10) . .
C6A O5A C4A C3A -167.4(9) . .
C6B N6B C51C C52C 10.9(7) . .
C6B N6B C51C C56C -176.8(5) . .
C6B C48C C49C C50C 171.6(4) . .
C6D C5D C14C C13C -89.9(11) . .
C6D C5D C14C C15C 93.7(11) . .
C6E O5E C4E C3E -167.3(10) . .
C6F N6F C51G C52G -1.5(9) . .
C6F N6F C51G C56G 178.3(5) . .
C6F C48G C49G C50G -179.4(5) . .
C6H C5H C14G C13G 108.2(9) . .
C6H C5H C14G C15G -68.9(10) . .
C7 O3DA C3A C4A -150(2) . .
C7A O8A C9A C1B -179.1(7) . .
C7B N7B C61C C62C 8.4(6) . .
C7B N7B C61C C66C -176.9(4) . .
C7B C58C C59C C60C 174.0(4) . .
C7E O8E C9E C1F -87.5(9) . .
C7F N7F C61G C62G -20.1(9) . .
C7F N7F C61G C66G 160.7(5) . .
C7F C58G C59G C60G -175.1(5) . .
C8B N8B C71C C72C 15.9(7) . .
C8B N8B C71C C76C -169.5(5) . .
C8B C68C C69C C70C 175.0(4) . .
C8F N8F C71G C72G -2.6(9) . .
C8F N8F C71G C76G 179.8(5) . .
C8F C68G C69G C70G -177.5(5) . .
C9A O8A C7A C6A -173.2(7) . .
C9B C78C C79C C80C 172.4(4) . .
C9D C24C C25C C26C -177.0(6) . .
C9D C24C C25C C30C 3.0(6) . .
C9E O8E C7E C6E -153.8(8) . .
C9F C78G C79G C80G 178.0(6) . .
C9H C24G C25G C26G -176.5(4) . .
C9H C24G C25G C30G 3.5(4) . .
C10D C9D C24C C23C 98.5(11) . .
C10D C9D C24C C25C -84.5(13) . .
C10H C9H C24G C23G 114.1(5) . .
C10H C9H C24G C25G -69.3(6) . .
C11C N2B C2B O2B 2.5(11) . .
C11C N2B C2B C8C -177.4(5) . .
C11C C12C C13C C14C 0.0 . .
C11C C16C N17C C18C 180.0 . .
C12C C11C C16C C15C 0.0 . .
C12C C11C C16C N17C 180.0 . .
C12C C13C C14C C5D -176.7(5) . .
C12C C13C C14C C15C 0.0 . .
C13C C14C C15C C16C 0.0 . .
C13C C14C C15C C20C 180.0 . .
C14C C5D C6D O7D 36(2) . .
C14C C5D C6D O8D -150.9(14) . .
C14C C15C C16C C11C 0.0 . .
C14C C15C C16C N17C 180.0 . .
C14C C15C C20C C19C 180.0 . .
C15C C16C N17C C18C 0.0 . .
C16C C11C C12C C13C 0.0 . .
C16C C15C C20C C19C 0.0 . .
C16C N17C C18C C3B -177.4(4) . .
C16C N17C C18C C19C 0.0 . .
N17C C18C C19C C20C 0.0 . .
C18C C19C C20C C15C 0.0 . .
C20C C15C C16C C11C 180.0 . .
C20C C15C C16C N17C 0.0 . .
C11G N2F C2F O2F -4.5(10) . .
C11G N2F C2F C8G 173.1(5) . .
C11G C12G C13G C14G 3.1(10) . .
C12G C11G C16G N17G 177.5(5) . .
C12G C11G C16G C15G -5.8(8) . .
C12G C13G C14G C5H 177.8(7) . .
C12G C13G C14G C15G -5.1(10) . .
C13D C34C C35C C36C -179.6(6) . .
C13D C34C C35C C40C 0.4(6) . .
C13G C14G C15G C16G 1.4(9) . .
C13G C14G C15G C20G -179.2(6) . .
C13H C34G C35G C36G 179.3(8) . .
C13H C34G C35G C40G 0.8(12) . .
C14D C13D C34C C33C 118.9(10) . .
C14D C13D C34C C35C -61.5(13) . .
C14G C5H C6H O7H 129.1(8) . .
C14G C5H C6H O8H -51.2(10) . .
C14G C15G C16G N17G -179.8(6) . .
C14G C15G C16G C11G 3.7(8) . .
C14G C15G C20G C19G -178.5(6) . .
C14H C13H C34G C33G 110.5(13) . .
C14H C13H C34G C35G -71.7(14) . .
C16G N17G C18G C3F -179.3(5) . .
C16G N17G C18G C19G -2.1(8) . .
C16G C11G C12G C13G 2.6(9) . .
C16G C15G C20G C19G 0.9(8) . .
C17D C44C C45C C46C -177.6(5) . .
C17D C44C C45C C50C 2.4(5) . .
C17H C44G C45G C46G -174.3(6) . .
C17H C44G C45G C50G 4.9(9) . .
C18D C17D C44C C43C -95.1(9) . .
C18D C17D C44C C45C 82.6(10) . .
C18G N17G C16G C11G 176.3(5) . .
C18G N17G C16G C15G -0.2(8) . .
C18G C19G C20G C15G -3.0(9) . .
C18H C17H C44G C43G -95.4(9) . .
C18H C17H C44G C45G 82.6(9) . .
C20G C15G C16G N17G 0.8(8) . .
C20G C15G C16G C11G -175.7(5) . .
C21C N3B C3B O3B 4.7(12) . .
C21C N3B C3B C18C -172.6(5) . .
C21C C22C C23C C24C 0.0 . .
C21C C26C N27C C28C 180.0 . .
C22C C21C C26C C25C 0.0 . .
C22C C21C C26C N27C 180.0 . .
C22C C23C C24C C9D 177.2(6) . .
C22C C23C C24C C25C 0.0 . .
C23C C24C C25C C26C 0.0 . .
C23C C24C C25C C30C 180.0 . .
C24C C9D C10D O11D -47.8(17) . .
C24C C9D C10D O12D 130.7(14) . .
C24C C25C C26C C21C 0.0 . .
C24C C25C C26C N27C 180.0 . .
C24C C25C C30C C29C 180.0 . .
C25C C26C N27C C28C 0.0 . .
C26C C21C C22C C23C 0.0 . .
C26C C25C C30C C29C 0.0 . .
C26C N27C C28C C4B -178.1(4) . .
C26C N27C C28C C29C 0.0 . .
N27C C28C C29C C30C 0.0 . .
C28C C29C C30C C25C 0.0 . .
C30C C25C C26C C21C 180.0 . .
C30C C25C C26C N27C 0.0 . .
C21D C54C C55C C56C -177.0(5) . .
C21D C54C C55C C60C 3.0(5) . .
C21G N3F C3F O3F -13.1(9) . .
C21G N3F C3F C18G 166.8(4) . .
C21G C22G C23G C24G 0.0 . .
C21G C26G N27G C28G 180.0 . .
C22G C21G C26G C25G 0.0 . .
C22G C21G C26G N27G 180.0 . .
C22G C23G C24G C9H 176.8(4) . .
C22G C23G C24G C25G 0.0 . .
C23G C24G C25G C26G 0.0 . .
C23G C24G C25G C30G 180.0 . .
C24G C9H C10H O11H -47.3(8) . .
C24G C9H C10H O12H 136.3(6) . .
C24G C25G C26G C21G 0.0 . .
C24G C25G C26G N27G 180.0 . .
C24G C25G C30G C29G 180.0 . .
C25G C26G N27G C28G 0.0 . .
C26G C21G C22G C23G 0.0 . .
C26G C25G C30G C29G 0.0 . .
C26G N27G C28G C4F 177.7(3) . .
C26G N27G C28G C29G 0.0 . .
N27G C28G C29G C30G 0.0 . .
C28G C29G C30G C25G 0.0 . .
C30G C25G C26G C21G 180.0 . .
C30G C25G C26G N27G 0.0 . .
C21H C54G C55G C56G 176.2(6) . .
C21H C54G C55G C60G -4.4(9) . .
C22D C21D C54C C53C -100.3(8) . .
C22D C21D C54C C55C 76.9(10) . .
C22H C21H C54G C53G 73.5(9) . .
C22H C21H C54G C55G -105.8(8) . .
C25D C64C C65C C66C -169.9(7) . .
C25D C64C C65C C70C 10.1(7) . .
C25H C64G C65G C66G 176.2(8) . .
C25H C64G C65G C70G 2.5(12) . .
C26D C25D C64C C63C 111.6(10) . .
C26D C25D C64C C65C -78.1(12) . .
C26H C25H C64G C63G -106.8(11) . .
C26H C25H C64G C65G 73.2(11) . .
C29D C74C C75C C76C -179.2(10) . .
C29D C74C C75C C80C 0.8(10) . .
C29H C74G C75G C76G -179.6(6) . .
C29H C74G C75G C80G 0.6(10) . .
C30H C29H C74G C73G -13.7(11) . .
C30H C29H C74G C75G 167.3(7) . .
C31C N4B C4B O4B 4.2(11) . .
C31C N4B C4B C28C -174.3(5) . .
C31C C32C C33C C34C 0.0 . .
C31C C36C N37C C38C 180.0 . .
C32C C31C C36C C35C 0.0 . .
C32C C31C C36C N37C 180.0 . .
C32C C33C C34C C13D 179.6(6) . .
C32C C33C C34C C35C 0.0 . .
C33C C34C C35C C36C 0.0 . .
C33C C34C C35C C40C 180.0 . .
C34C C13D C14D O15D -57.6(13) . .
C34C C13D C14D O16D 128.5(10) . .
C34C C35C C36C C31C 0.0 . .
C34C C35C C36C N37C 180.0 . .
C34C C35C C40C C39C 180.0 . .
C35C C36C N37C C38C 0.0 . .
C36C C31C C32C C33C 0.0 . .
C36C C35C C40C C39C 0.0 . .
C36C N37C C38C C5B -177.0(4) . .
C36C N37C C38C C39C 0.0 . .
N37C C38C C39C C40C 0.0 . .
C38C C39C C40C C35C 0.0 . .
C40C C35C C36C C31C 180.0 . .
C40C C35C C36C N37C 0.0 . .
C31G N4F C4F O4F -7.9(10) . .
C31G N4F C4F C28G 171.0(5) . .
C31G C32G C33G C34G -2.0(11) . .
C32G C31G C36G N37G 176.8(5) . .
C32G C31G C36G C35G -3.5(8) . .
C32G C33G C34G C13H -180.0(8) . .
C32G C33G C34G C35G 2.2(12) . .
C33G C34G C35G C36G -2.9(10) . .
C33G C34G C35G C40G 178.6(7) . .
C34G C13H C14H O10 131(2) . .
C34G C13H C14H O16H -54.1(17) . .
C34G C35G C36G N37G -176.7(6) . .
C34G C35G C36G C31G 3.7(9) . .
C34G C35G C40G C39G 179.0(7) . .
C36G N37G C38G C5F 178.9(5) . .
C36G N37G C38G C39G -2.8(7) . .
C36G C31G C32G C33G 2.5(9) . .
C36G C35G C40G C39G 0.5(10) . .
C38G N37G C36G C31G 178.9(5) . .
C38G N37G C36G C35G -0.8(8) . .
C38G C39G C40G C35G -3.8(10) . .
C40G C35G C36G N37G 1.9(9) . .
C40G C35G C36G C31G -177.7(6) . .
C41C N5B C5B O5B 2.6(10) . .
C41C N5B C5B C38C -176.5(5) . .
C41C C42C C43C C44C 0.0 . .
C41C C46C N47C C48C 180.0 . .
C42C C41C C46C C45C 0.0 . .
C42C C41C C46C N47C 180.0 . .
C42C C43C C44C C17D 177.9(4) . .
C42C C43C C44C C45C 0.0 . .
C43C C44C C45C C46C 0.0 . .
C43C C44C C45C C50C 180.0 . .
C44C C17D C18D O19D 97.7(9) . .
C44C C17D C18D O20D -81.9(11) . .
C44C C45C C46C C41C 0.0 . .
C44C C45C C46C N47C 180.0 . .
C44C C45C C50C C49C 180.0 . .
C45C C46C N47C C48C 0.0 . .
C46C C41C C42C C43C 0.0 . .
C46C C45C C50C C49C 0.0 . .
C46C N47C C48C C6B -172.6(4) . .
C46C N47C C48C C49C 0.0 . .
N47C C48C C49C C50C 0.0 . .
C48C C49C C50C C45C 0.0 . .
C50C C45C C46C C41C 180.0 . .
C50C C45C C46C N47C 0.0 . .
C41G N5F C5F O5F -6.6(9) . .
C41G N5F C5F C38G 172.0(5) . .
C41G C42G C43G C44G 3.8(10) . .
C42G C41G C46G N47G 175.5(5) . .
C42G C41G C46G C45G -5.5(8) . .
C42G C43G C44G C17H 171.2(6) . .
C42G C43G C44G C45G -6.9(10) . .
C43G C44G C45G C46G 3.8(9) . .
C43G C44G C45G C50G -177.0(6) . .
C44G C17H C18H O19H -102.8(9) . .
C44G C17H C18H O20H 78.3(9) . .
C44G C45G C46G N47G -178.6(5) . .
C44G C45G C46G C41G 2.4(8) . .
C44G C45G C50G C49G -179.3(6) . .
C46G N47G C48G C6F -178.7(5) . .
C46G N47G C48G C49G 0.7(8) . .
C46G C41G C42G C43G 2.4(8) . .
C46G C45G C50G C49G 0.0(9) . .
C48G N47G C46G C41G 176.6(5) . .
C48G N47G C46G C45G -2.4(7) . .
C48G C49G C50G C45G -1.6(9) . .
C50G C45G C46G N47G 2.1(8) . .
C50G C45G C46G C41G -176.9(5) . .
C51C N6B C6B O6B 0.1(10) . .
C51C N6B C6B C48C -176.6(5) . .
C51C C52C C53C C54C 0.0 . .
C51C C56C N57C C58C 180.0 . .
C52C C51C C56C C55C 0.0 . .
C52C C51C C56C N57C 180.0 . .
C52C C53C C54C C21D 177.4(4) . .
C52C C53C C54C C55C 0.0 . .
C53C C54C C55C C56C 0.0 . .
C53C C54C C55C C60C 180.0 . .
C54C C21D C22D O23D 93.8(12) . .
C54C C21D C22D O24D -68.9(15) . .
C54C C55C C56C C51C 0.0 . .
C54C C55C C56C N57C 180.0 . .
C54C C55C C60C C59C 180.0 . .
C55C C56C N57C C58C 0.0 . .
C56C C51C C52C C53C 0.0 . .
C56C C55C C60C C59C 0.0 . .
C56C N57C C58C C7B -174.7(3) . .
C56C N57C C58C C59C 0.0 . .
N57C C58C C59C C60C 0.0 . .
C58C C59C C60C C55C 0.0 . .
C60C C55C C56C C51C 180.0 . .
C60C C55C C56C N57C 0.0 . .
C51G N6F C6F O6F -5.2(9) . .
C51G N6F C6F C48G 175.2(5) . .
C51G C52G C53G C54G -3.7(10) . .
C52G C51G C56G N57G 175.8(5) . .
C52G C51G C56G C55G -5.8(8) . .
C52G C53G C54G C21H -176.7(6) . .
C52G C53G C54G C55G 2.6(10) . .
C53G C54G C55G C56G -3.1(8) . .
C53G C54G C55G C60G 176.3(6) . .
C54G C21H C22H O23H -86.6(11) . .
C54G C21H C22H O24H 95.9(10) . .
C54G C55G C56G N57G -176.9(5) . .
C54G C55G C56G C51G 4.7(8) . .
C54G C55G C60G C59G 176.9(6) . .
C56G N57G C58G C7F 174.9(5) . .
C56G N57G C58G C59G -4.0(8) . .
C56G C51G C52G C53G 5.2(9) . .
C56G C55G C60G C59G -3.7(9) . .
C58G N57G C56G C51G 178.5(5) . .
C58G N57G C56G C55G 0.1(7) . .
C58G C59G C60G C55G 0.3(9) . .
C60G C55G C56G N57G 3.6(8) . .
C60G C55G C56G C51G -174.7(5) . .
C61C N7B C7B O7B 4.5(9) . .
C61C N7B C7B C58C -176.7(4) . .
C61C C62C C63C C64C 0.0 . .
C61C C66C N67C C68C 180.0 . .
C62C C61C C66C C65C 0.0 . .
C62C C61C C66C N67C 180.0 . .
C62C C63C C64C C25D 170.9(6) . .
C62C C63C C64C C65C 0.0 . .
C63C C64C C65C C66C 0.0 . .
C63C C64C C65C C70C 180.0 . .
C64C C25D C26D O27D -46(2) . .
C64C C25D C26D O28D 124.5(14) . .
C64C C65C C66C C61C 0.0 . .
C64C C65C C66C N67C 180.0 . .
C64C C65C C70C C69C 180.0 . .
C65C C66C N67C C68C 0.0 . .
C66C C61C C62C C63C 0.0 . .
C66C C65C C70C C69C 0.0 . .
C66C N67C C68C C8B -175.4(3) . .
C66C N67C C68C C69C 0.0 . .
N67C C68C C69C C70C 0.0 . .
C68C C69C C70C C65C 0.0 . .
C70C C65C C66C C61C 180.0 . .
C70C C65C C66C N67C 0.0 . .
C61G N7F C7F O7F -4.5(9) . .
C61G N7F C7F C58G -180.0(5) . .
C61G C62G C63G C64G 1.8(10) . .
C62G C61G C66G N67G 176.2(5) . .
C62G C61G C66G C65G -5.0(8) . .
C62G C63G C64G C25H 179.7(8) . .
C62G C63G C64G C65G -0.4(11) . .
C63G C64G C65G C66G -3.7(10) . .
C63G C64G C65G C70G -177.5(6) . .
C64G C25H C26H O27H 58.1(16) . .
C64G C25H C26H O28H -121.4(15) . .
C64G C65G C66G N67G -174.8(5) . .
C64G C65G C66G C61G 6.4(9) . .
C64G C65G C70G C69G 174.2(6) . .
C66G N67G C68G C8F 177.3(4) . .
C66G N67G C68G C69G -1.8(8) . .
C66G C61G C62G C63G 0.8(8) . .
C66G C65G C70G C69G 0.3(9) . .
C68G N67G C66G C61G -179.9(5) . .
C68G N67G C66G C65G 1.3(8) . .
C68G C69G C70G C65G -0.8(9) . .
C70G C65G C66G N67G -0.6(8) . .
C70G C65G C66G C61G -179.3(5) . .
C71C N8B C8B O8B 3.4(9) . .
C71C N8B C8B C68C -175.4(4) . .
C71C C72C C73C C74C 0.0 . .
C71C C76C N77C C78C 180.0 . .
C72C C71C C76C C75C 0.0 . .
C72C C71C C76C N77C 180.0 . .
C72C C73C C74C C29D 179.2(9) . .
C72C C73C C74C C75C 0.0 . .
C73C C74C C75C C76C 0.0 . .
C73C C74C C75C C80C 180.0 . .
C74C C75C C76C C71C 0.0 . .
C74C C75C C76C N77C 180.0 . .
C74C C75C C80C C79C 180.0 . .
C75C C76C N77C C78C 0.0 . .
C76C C71C C72C C73C 0.0 . .
C76C C75C C80C C79C 0.0 . .
C76C N77C C78C C9B -173.2(3) . .
C76C N77C C78C C79C 0.0 . .
N77C C78C C79C C80C 0.0 . .
C78C C79C C80C C75C 0.0 . .
C80C C75C C76C C71C 180.0 . .
C80C C75C C76C N77C 0.0 . .
C71G N8F C8F O8F -12.1(9) . .
C71G N8F C8F C68G 169.2(5) . .
C71G C72G C73G C74G -2.2(10) . .
C72G C71G C76G N77G 177.7(5) . .
C72G C71G C76G C75G -2.3(8) . .
C72G C73G C74G C29H -179.3(7) . .
C72G C73G C74G C75G -0.3(10) . .
C73G C74G C75G C76G 1.4(9) . .
C73G C74G C75G C80G -178.4(7) . .
C74G C29H C30H O31H 112.9(9) . .
C74G C29H C30H O32H -66.7(11) . .
C74G C75G C76G N77G 179.9(6) . .
C74G C75G C76G C71G -0.1(8) . .
C74G C75G C80G C79G 179.4(6) . .
C76G N77G C78G C9F -178.6(5) . .
C76G N77G C78G C79G -2.6(7) . .
C76G C71G C72G C73G 3.5(9) . .
C76G C75G C80G C79G -0.4(9) . .
C78G N77G C76G C71G -178.3(5) . .
C78G N77G C76G C75G 1.8(8) . .
C78G C79G C80G C75G -0.5(10) . .
C80G C75G C76G N77G -0.3(8) . .
C80G C75G C76G C71G 179.7(6) . .
C3 C29D C74C C73C -57(3) . .
C3 C29D C74C C75C 123(2) . .
